WebMO Job Summary

611641: C6H12 2-methyl-2-pentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -235.856909816 Hartree
ZPE 0.165714 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.683099 Hartree
Enthalpy -235.682155 Hartree
Free Energy -235.723330 Hartree
Cv 28.377 cal/mol-K
Entropy 86.659 cal/mol-K
Dipole Moment 0.2253 Debye
Server batch (624923)
CPU time 1530.1 sec

Geometry Sequence Energies

Step Energy  
0 -235.838833235  
1 -235.853765624  
2 -235.856458495  
3 -235.856885222  
4 -235.856907685  
5 -235.856909461  
6 -235.856909763  
7 -235.856909816  
8 -235.856909816  
9 -235.856909816  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.47758 0.21606881118
b 1.84705 0.06161095620
c 1.58798 0.05296931119

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 54.1622 0.1069
2 A 137.2927 0.8131
3 A 157.8372 0.0920
4 A 212.6058 0.0845
5 A 218.0345 0.0310
6 A 312.1791 0.2118
7 A 360.7419 0.9083
8 A 411.2174 1.8599
9 A 484.2042 0.8286
10 A 513.6358 2.1423
11 A 757.0303 3.1818
12 A 830.9889 0.5918
13 A 868.2145 8.8553
14 A 925.1089 2.7078
15 A 975.0408 0.1855
16 A 1025.4624 0.5125
17 A 1033.6550 1.8137
18 A 1092.9512 8.0410
19 A 1104.5378 2.8611
20 A 1119.2036 0.1844
21 A 1154.1125 6.1474
22 A 1244.2668 3.8870
23 A 1306.3957 1.7612
24 A 1354.2648 9.5137
25 A 1409.2304 1.1697
26 A 1434.6988 0.8214
27 A 1440.7561 5.4911
28 A 1450.5265 0.5170
29 A 1502.4332 0.5177
30 A 1508.9829 1.1272
31 A 1520.6368 10.6222
32 A 1521.5282 6.1234
33 A 1527.4640 6.3604
34 A 1529.4325 0.3718
35 A 1537.9628 4.6094
36 A 1755.4416 1.5274
37 A 3016.6423 38.3612
38 A 3021.4746 28.6387
39 A 3029.9900 53.2623
40 A 3044.2306 34.2537
41 A 3064.6121 10.2721
42 A 3069.4668 47.2454
43 A 3085.3250 6.3685
44 A 3110.7446 26.8974
45 A 3116.8464 34.4462
46 A 3118.9371 6.0470
47 A 3125.8075 77.9777
48 A 3143.7284 33.8235
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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