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ORBOCC][ORBOCCBETA 176
1 Atom s px py pz
1 C 1.04455 1.18632 1.18616 1.18607
2 H 0.84923
3 H 0.84921
4 H 0.84923
5 H 0.84923
EZEROPT 51
1 ZERO POINT ENERGY 24.858 KCAL/MOL
MO][MOBETA][ORBENG][ORBENGBETA][ORBSYM][ORBSYMBETA 1121
1 EIGENVECTORS
Root No. 1 2 3 4 5 6 7 8
1 a1 1 t2 1 t2 1 t2 2 t2 2 t2 2 t2 2 a1
-25.034 -13.732 -13.732 -13.727 5.913 5.916 5.917 7.416
S C 1 0.7227 -0.0001 0.0000 0.0001 0.0001 0.0004 0.0000 0.6912
Px C 1 -0.0000 -0.0294 -0.3832 0.6674 0.5048 -0.0106 0.3898 -0.0001
Py C 1 -0.0000 0.1078 0.6592 0.3833 0.3899 0.0196 -0.5045 -0.0001
Pz C 1 0.0000 0.7619 -0.1081 -0.0285 -0.0036 0.6375 0.0220 -0.0003
S H 2 0.3456 0.2832 -0.1591 -0.4469 0.5423 -0.3796 -0.0826 -0.3611
S H 3 0.3455 0.3482 0.0696 0.4233 -0.5380 -0.3905 0.0559 -0.3609
S H 4 0.3456 -0.3724 -0.3870 0.1295 -0.0717 0.4028 -0.5265 -0.3616
S H 5 0.3456 -0.2587 0.4765 -0.1058 0.0672 0.3663 0.5531 -0.3617
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
VIBFREQ][VIBSYM][VIB 2168
1
Root No. 1 2 3 4 5 6 7 8
1 E 1 E 1 T2 1 T2 1 T2 2 T2 2 T2 2 T2
1290.6 1290.6 1305.8 1305.8 1305.8 2691.4 2691.4 2691.4
1 0.0000 0.0000 0.0131 -0.0424 -0.0440 0.0379 -0.0291 0.0141
2 0.0000 -0.0000 -0.0066 0.0450 -0.0429 -0.0362 -0.0299 0.0157
3 -0.0000 0.0000 -0.0611 -0.0140 -0.0048 -0.0008 -0.0204 -0.0433
4 -0.0000 -0.0001 0.0054 -0.0178 -0.0182 -0.3774 0.2894 -0.1406
5 -0.1829 -0.1705 0.0311 -0.2105 0.2006 -0.0185 -0.0154 0.0081
6 -0.1705 0.1828 0.2858 0.0654 0.0224 -0.0005 -0.0104 -0.0222
7 -0.1724 -0.1608 -0.0434 0.1021 0.2494 -0.1436 -0.0795 0.0426
8 -0.0608 -0.0568 -0.0199 0.0611 0.0767 0.4435 0.1676 -0.0921
9 0.1705 -0.1828 0.2858 0.0654 0.0224 -0.0005 -0.0104 -0.0221
10 0.2254 -0.0688 -0.1441 0.1908 0.1399 0.0372 0.1262 0.0883
11 0.0233 0.2192 -0.0858 -0.2211 0.1073 0.0068 0.1842 0.1227
12 -0.1055 -0.0985 0.0836 0.0475 -0.1389 0.0434 0.3351 0.1764
13 -0.0530 0.2296 0.0256 0.2297 0.1531 0.0325 0.0102 -0.1587
14 0.2204 0.0081 0.1540 -0.1663 0.1262 0.0001 0.0200 -0.2262
15 0.1055 0.0985 0.0732 -0.0115 0.1512 -0.0327 -0.0717 0.3839
Root No. 9
1 A1
2815.3
1 -0.0000
2 0.0000
3 -0.0000
4 0.2500
5 -0.0001
6 0.0000
7 -0.0832
8 0.2357
9 -0.0000
10 -0.0834
11 -0.1178
12 -0.2041
13 -0.0834
14 -0.1178
15 0.2041
MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES)
PNTGRP 41
3 MOLECULAR POINT GROUP : Td
MULLIKEN][DIPOLE 532
1 1 C -0.603104 4.6031 1.04455 3.55856
2 H 0.150773 0.8492 0.84923
3 H 0.150788 0.8492 0.84921
4 H 0.150772 0.8492 0.84923
5 H 0.150770 0.8492 0.84923
DIPOLE X Y Z TOTAL
POINT-CHG. -0.000 -0.000 0.001 0.001
HYBRID -0.000 -0.000 0.000 0.000
SUM -0.000 -0.000 0.002 0.002
ENTHALPY][ETHERM][ENTROPY][HEATCAP][THERMOTEMP 8914
1 CALCULATED THERMODYNAMIC PROPERTIES
*
TEMP. (K) PARTITION FUNCTION H.O.F. ENTHALPY HEAT CAPACITY ENTROPY
KCAL/MOL CAL/MOLE CAL/K/MOL CAL/K/MOL
298.00 VIB. 0.1009D+01 35.1180 0.7422 0.1366
ROT. 0.3578D+02 888.2803 2.9808 10.0896
INT. 0.3612D+02 923.3983 3.7230 10.2262
TRA. 0.6212D+26 1480.4672 4.9680 34.2611
TOT. -14.404 2403.8655 8.6910 44.4873
200.00 VIB. 0.1000D+01 1.6177 0.0756 0.0090
ROT. 0.1967D+02 596.1613 2.9808 8.9009
INT. 0.1968D+02 597.7790 3.0564 8.9099
TRA. 0.3416D+26 993.6021 4.9680 32.2800
TOT. -15.217 1591.3811 8.0244 41.1898
210.00 VIB. 0.1001D+01 2.5249 0.1071 0.0134
ROT. 0.2116D+02 625.9693 2.9808 9.0464
INT. 0.2118D+02 628.4943 3.0879 9.0597
TRA. 0.3675D+26 1043.2822 4.9680 32.5223
TOT. -15.136 1671.7765 8.0559 41.5821
220.00 VIB. 0.1001D+01 3.7849 0.1463 0.0192
ROT. 0.2269D+02 655.7774 2.9808 9.1850
INT. 0.2272D+02 659.5623 3.1271 9.2043
TRA. 0.3940D+26 1092.9623 4.9680 32.7535
TOT. -15.055 1752.5246 8.0951 41.9577
230.00 VIB. 0.1001D+01 5.4776 0.1937 0.0267
ROT. 0.2426D+02 685.5855 2.9808 9.3175
INT. 0.2429D+02 691.0630 3.1745 9.3443
TRA. 0.4212D+26 1142.6424 4.9680 32.9743
TOT. -14.974 1833.7055 8.1425 42.3186
240.00 VIB. 0.1002D+01 7.6874 0.2497 0.0361
ROT. 0.2586D+02 715.3935 2.9808 9.4444
INT. 0.2591D+02 723.0809 3.2305 9.4805
TRA. 0.4490D+26 1192.3226 4.9680 33.1857
TOT. -14.893 1915.4035 8.1985 42.6663
250.00 VIB. 0.1003D+01 10.5010 0.3145 0.0476
ROT. 0.2749D+02 745.2016 2.9808 9.5661
INT. 0.2757D+02 755.7026 3.2953 9.6137
TRA. 0.4773D+26 1242.0027 4.9680 33.3885
TOT. -14.810 1997.7053 8.2633 43.0022
260.00 VIB. 0.1004D+01 14.0059 0.3879 0.0614
ROT. 0.2916D+02 775.0097 2.9808 9.6830
INT. 0.2927D+02 789.0155 3.3687 9.7443
TRA. 0.5063D+26 1291.6828 4.9680 33.5834
TOT. -14.727 2080.6983 8.3368 43.3277
270.00 VIB. 0.1005D+01 18.2883 0.4699 0.0775
ROT. 0.3085D+02 804.8177 2.9808 9.7955
INT. 0.3101D+02 823.1060 3.4508 9.8730
TRA. 0.5357D+26 1341.3629 4.9680 33.7709
TOT. -14.643 2164.4689 8.4188 43.6439
280.00 VIB. 0.1006D+01 23.4324 0.5602 0.0962
ROT. 0.3258D+02 834.6258 2.9808 9.9039
INT. 0.3279D+02 858.0582 3.5410 10.0001
TRA. 0.5658D+26 1391.0430 4.9680 33.9516
TOT. -14.559 2249.1012 8.5090 43.9517
290.00 VIB. 0.1008D+01 29.5189 0.6584 0.1176
ROT. 0.3435D+02 864.4339 2.9808 10.0085
INT. 0.3462D+02 893.9527 3.6392 10.1260
TRA. 0.5964D+26 1440.7231 4.9680 34.1259
TOT. -14.473 2334.6758 8.6072 44.2519
300.00 VIB. 0.1010D+01 36.6241 0.7639 0.1416
ROT. 0.3614D+02 894.2419 2.9808 10.1095
INT. 0.3649D+02 930.8660 3.7447 10.2512
TRA. 0.6275D+26 1490.4032 4.9680 34.2943
TOT. -14.387 2421.2692 8.7127 44.5455
310.00 VIB. 0.1012D+01 44.8195 0.8763 0.1685
ROT. 0.3796D+02 924.0500 2.9808 10.2073
INT. 0.3842D+02 968.8695 3.8571 10.3758
TRA. 0.6591D+26 1540.0833 4.9680 34.4572
TOT. -14.299 2508.9528 8.8251 44.8330
320.00 VIB. 0.1015D+01 54.1712 0.9950 0.1982
ROT. 0.3981D+02 953.8580 2.9808 10.3019
INT. 0.4039D+02 1008.0292 3.9758 10.5001
TRA. 0.6913D+26 1589.7634 4.9680 34.6150
TOT. -14.210 2597.7926 8.9439 45.1150
330.00 VIB. 0.1018D+01 64.7395 1.1195 0.2307
ROT. 0.4169D+02 983.6661 2.9808 10.3936
INT. 0.4242D+02 1048.4056 4.1003 10.6243
TRA. 0.7239D+26 1639.4435 4.9680 34.7678
TOT. -14.120 2687.8491 9.0684 45.3922
340.00 VIB. 0.1021D+01 76.5793 1.2492 0.2660
ROT. 0.4360D+02 1013.4742 2.9808 10.4826
INT. 0.4450D+02 1090.0534 4.2300 10.7486
TRA. 0.7571D+26 1689.1236 4.9680 34.9161
TOT. -14.029 2779.1770 9.1980 45.6648
350.00 VIB. 0.1024D+01 89.7395 1.3835 0.3042
ROT. 0.4554D+02 1043.2822 2.9808 10.5690
INT. 0.4665D+02 1133.0217 4.3644 10.8732
TRA. 0.7907D+26 1738.8037 4.9680 35.0602
TOT. -13.936 2871.8255 9.3324 45.9333
360.00 VIB. 0.1028D+01 104.2638 1.5220 0.3451
ROT. 0.4750D+02 1073.0903 2.9808 10.6530
INT. 0.4885D+02 1177.3541 4.5028 10.9981
TRA. 0.8248D+26 1788.4838 4.9680 35.2001
TOT. -13.842 2965.8379 9.4708 46.1982
370.00 VIB. 0.1033D+01 120.1904 1.6639 0.3887
ROT. 0.4950D+02 1102.8984 2.9808 10.7347
INT. 0.5111D+02 1223.0888 4.6447 11.1234
TRA. 0.8594D+26 1838.1639 4.9680 35.3362
TOT. -13.747 3061.2527 9.6127 46.4596
380.00 VIB. 0.1037D+01 137.5526 1.8090 0.4350
ROT. 0.5152D+02 1132.7064 2.9808 10.8142
INT. 0.5344D+02 1270.2591 4.7898 11.2492
TRA. 0.8945D+26 1887.8440 4.9680 35.4687
TOT. -13.650 3158.1031 9.7578 46.7179
390.00 VIB. 0.1043D+01 156.3790 1.9567 0.4839
ROT. 0.5356D+02 1162.5145 2.9808 10.8916
INT. 0.5585D+02 1318.8935 4.9375 11.3755
TRA. 0.9301D+26 1937.5242 4.9680 35.5978
TOT. -13.552 3256.4176 9.9055 46.9732
400.00 VIB. 0.1048D+01 176.6937 2.1066 0.5353
ROT. 0.5564D+02 1192.3226 2.9808 10.9671
INT. 0.5832D+02 1369.0162 5.0874 11.5024
TRA. 0.9661D+26 1987.2043 4.9680 35.7235
TOT. -13.452 3356.2205 10.0554 47.2259
*: NOTE: HEATS OF FORMATION ARE RELATIVE TO THE
IP 59
1 IONIZATION POTENTIAL = 13.727188 EV
ETIME 44
1 TOTAL JOB TIME: 0.04 SECONDS