WebMO Job Summary

510044: C7H13Br S,S-1-bromo-2-methylcyclohexane axial-axial, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2846.30243023 Hartree
ZPE 0.189878 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2846.104226 Hartree
Enthalpy -2846.103282 Hartree
Free Energy -2846.146136 Hartree
Cv 32.124 cal/mol-K
Entropy 90.195 cal/mol-K
Dipole Moment 2.3175 Debye
Server batch (523084)
CPU time 2943.5 sec

Geometry Sequence Energies

Step Energy  
0 -2846.29836656  
1 -2846.30223469  
2 -2846.30240376  
3 -2846.30242366  
4 -2846.30242981  
5 -2846.30243023  
6 -2846.30243023  
7 -2846.30243023  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.05338 0.06849338418
b 0.96557 0.03220794834
c 0.84404 0.02815414389

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 114.1003 0.3790
2 A 168.3117 0.4043
3 A 193.2822 0.9526
4 A 214.8475 0.2240
5 A 255.2926 0.1667
6 A 302.3429 3.7107
7 A 356.9775 0.0388
8 A 399.0985 0.8542
9 A 466.9156 0.6590
10 A 488.0235 4.6776
11 A 615.4486 9.7613
12 A 676.7751 15.1996
13 A 765.2315 3.6565
14 A 819.3457 1.9839
15 A 851.0590 3.0781
16 A 861.2003 5.5907
17 A 910.8782 3.9736
18 A 961.5191 6.7898
19 A 983.7993 4.3943
20 A 1017.7670 2.1937
21 A 1043.2765 1.6127
22 A 1069.9327 2.2134
23 A 1079.6397 2.1321
24 A 1122.9180 2.7842
25 A 1154.2501 0.2864
26 A 1174.5974 0.5306
27 A 1201.0343 1.5922
28 A 1229.0472 43.2364
29 A 1293.1331 7.7189
30 A 1313.3219 0.8010
31 A 1342.5586 0.1077
32 A 1366.2347 4.2112
33 A 1370.8167 2.8250
34 A 1390.8628 1.3433
35 A 1403.0629 1.4573
36 A 1409.3539 0.4507
37 A 1414.1769 0.3938
38 A 1439.0107 3.1458
39 A 1505.4696 5.2419
40 A 1513.1538 3.5732
41 A 1517.7815 4.9245
42 A 1531.4427 7.2043
43 A 1533.6991 8.6580
44 A 1537.1592 1.9701
45 A 3022.6731 17.7244
46 A 3030.9288 21.9340
47 A 3044.4789 16.7209
48 A 3050.0002 14.4263
49 A 3050.1155 34.5519
50 A 3060.3528 23.5233
51 A 3073.5031 50.8616
52 A 3086.0548 22.6770
53 A 3092.4529 46.3753
54 A 3098.6726 31.4697
55 A 3111.5382 20.9706
56 A 3122.5964 23.3914
57 A 3125.1864 37.0222
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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