WebMO Job Summary

509386: C7H13Cl S,S-1-chloro-2-methylcyclohexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -734.794709309 Hartree
ZPE 0.190187 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -734.596297 Hartree
Enthalpy -734.595353 Hartree
Free Energy -734.637298 Hartree
Cv 31.908 cal/mol-K
Entropy 88.281 cal/mol-K
Dipole Moment 2.5494 Debye
Server batch (522426)
CPU time 2490.9 sec

Geometry Sequence Energies

Step Energy  
0 -734.790940853  
1 -734.794540931  
2 -734.794677068  
3 -734.794706771  
4 -734.794708917  
5 -734.794709309  
6 -734.794709309  
7 -734.794709309  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.37806 0.07932354322
b 1.33617 0.04456983371
c 0.91177 0.03041337351

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 104.6776 0.4971
2 A 179.8298 0.2964
3 A 212.6025 0.3183
4 A 241.8447 1.6268
5 A 308.7083 4.1754
6 A 325.1841 0.0702
7 A 342.7003 0.3447
8 A 383.9272 3.0556
9 A 430.9092 0.6806
10 A 464.3083 3.1630
11 A 540.8878 1.7666
12 A 728.1879 38.0473
13 A 791.4049 11.7266
14 A 840.2214 0.8911
15 A 873.3415 6.2803
16 A 877.7007 3.9319
17 A 924.1633 5.0855
18 A 964.3493 14.9894
19 A 994.7605 3.3352
20 A 1004.5474 1.8411
21 A 1068.0459 0.7671
22 A 1082.7208 0.3862
23 A 1100.3885 0.7939
24 A 1118.3877 0.6189
25 A 1172.2575 1.5135
26 A 1180.5606 0.1514
27 A 1245.8240 2.9340
28 A 1256.8771 17.9241
29 A 1290.8779 2.6310
30 A 1313.6814 9.4625
31 A 1334.2461 1.4160
32 A 1354.1891 1.1196
33 A 1382.0178 0.7655
34 A 1387.9868 1.0080
35 A 1393.0756 4.4487
36 A 1402.9364 0.3922
37 A 1416.7338 0.2041
38 A 1440.8240 4.6620
39 A 1512.1876 1.3949
40 A 1516.6630 2.6764
41 A 1520.0559 6.2660
42 A 1526.3454 7.3342
43 A 1532.9471 4.2068
44 A 1534.1321 5.3730
45 A 3016.1308 9.0548
46 A 3025.1831 12.8901
47 A 3028.0097 11.4360
48 A 3031.7436 35.9955
49 A 3045.9129 33.8346
50 A 3051.0133 7.8886
51 A 3071.6530 40.1804
52 A 3076.5392 48.6762
53 A 3080.0255 5.8949
54 A 3083.6819 62.3990
55 A 3104.9896 6.8113
56 A 3107.2953 76.3709
57 A 3142.2069 16.5025
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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