WebMO Job Summary

534375: C8H12SCl2 Discussion 8 1d right isomer C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12Cl2S
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1630.67878584 Hartree
ZPE 0.191682 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1630.476947 Hartree
Enthalpy -1630.476003 Hartree
Free Energy -1630.522602 Hartree
Cv 40.266 cal/mol-K
Entropy 98.077 cal/mol-K
Dipole Moment 0.7623 Debye
Server batch (547428)
CPU time 4066.5 sec

Geometry Sequence Energies

Step Energy  
0 -1629.02605152  
1 -1629.63390562  
2 -1630.23491655  
3 -1630.44722982  
4 -1630.53122345  
5 -1630.64427958  
6 -1630.64756507  
7 -1630.67421565  
8 -1630.67704249  
9 -1630.67827062  
10 -1630.67859463  
11 -1630.67876171  
12 -1630.67878414  
13 -1630.67878584  
14 -1630.67878584  
15 -1630.67878584  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16740 0.03894027247
b 0.49149 0.01639434171
c 0.45694 0.01524187777

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 66.9566 0.8467
2 B 122.3060 2.4642
3 A 215.6576 2.2270
4 B 228.9057 4.4439
5 B 264.1391 3.0015
6 A 266.8204 0.9584
7 A 293.2227 0.0459
8 A 308.9775 0.1255
9 B 325.1103 3.1820
10 B 332.2091 12.6941
11 A 398.4291 1.2048
12 A 433.9464 1.0971
13 B 471.9105 7.0314
14 B 623.0607 33.1578
15 A 647.4617 0.0121
16 A 679.6969 33.8302
17 B 714.3194 3.0756
18 B 740.9149 54.0567
19 A 762.3804 18.4841
20 A 800.7958 0.1262
21 B 817.3352 53.6901
22 B 871.5931 3.9864
23 B 911.0790 13.1721
24 A 928.4342 0.2869
25 A 963.1237 5.4130
26 B 1021.6293 6.7185
27 A 1022.0949 0.4499
28 B 1089.8479 0.6862
29 A 1103.5006 5.4364
30 B 1117.9266 2.4306
31 A 1158.7854 0.1696
32 A 1192.3463 0.2866
33 B 1200.3840 15.3601
34 A 1221.9212 0.0676
35 B 1244.4028 13.5526
36 B 1284.8020 0.7634
37 A 1288.2086 13.8966
38 A 1299.2154 0.7634
39 B 1312.4678 6.4322
40 B 1326.6433 1.9224
41 A 1350.1204 0.0131
42 A 1378.9239 0.0707
43 B 1387.9485 5.3459
44 A 1407.9699 3.2124
45 B 1410.5090 0.5596
46 B 1412.1153 1.1573
47 A 1420.0625 0.1978
48 B 1509.6988 8.3357
49 A 1511.7230 0.7713
50 B 1523.1049 8.4653
51 A 1554.4114 9.9918
52 A 3058.5368 0.1939
53 B 3058.5793 32.1801
54 B 3081.3774 22.6081
55 A 3084.0225 15.8761
56 B 3095.0822 10.1840
57 A 3095.3499 5.1028
58 B 3097.8811 8.0130
59 A 3098.5368 8.6298
60 B 3119.3696 7.4955
61 A 3124.8425 0.6468
62 B 3135.1284 24.9075
63 A 3150.5263 18.8519
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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