WebMO Job Summary

535867: C6H12 3-methyl-2-pentene C1, 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 -235.855793821 Hartree
ZPE 0.165698 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.681899 Hartree
Enthalpy -235.680955 Hartree
Free Energy -235.722390 Hartree
Cv 28.438 cal/mol-K
Entropy 87.208 cal/mol-K
Dipole Moment 0.1576 Debye
Server batch (548920)
CPU time 3059.2 sec

Geometry Sequence Energies

Step Energy  
0 -235.848605772  
1 -235.849139303  
2 -235.834294072  
3 -235.850525642  
4 -235.804057583  
5 -235.852962725  
6 -235.854089486  
7 -235.854418775  
8 -235.854590407  
9 -235.854699607  
10 -235.855094518  
11 -235.855285512  
12 -235.855217916  
13 -235.855683975  
14 -235.855762859  
15 -235.855758929  
16 -235.855782681  
17 -235.855788020  
18 -235.855789098  
19 -235.855793727  
20 -235.855793821  
21 -235.855793821  
22 -235.855793821  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.14425 0.20495011919
b 2.00818 0.06698567447
c 1.69973 0.05669688995

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 57.3348 0.0124
2 A 116.6178 0.8099
3 A 137.9094 0.1146
4 A 191.3629 0.6909
5 A 234.7572 0.1206
6 A 311.7108 0.3044
7 A 319.8647 0.5296
8 A 401.3199 0.4598
9 A 494.1999 2.3016
10 A 556.3337 3.9125
11 A 756.4720 1.6640
12 A 796.6862 1.5725
13 A 861.2706 11.1038
14 A 935.3784 1.0475
15 A 998.7493 7.2459
16 A 1020.2142 3.4553
17 A 1058.8270 0.4878
18 A 1074.5347 0.6275
19 A 1099.4925 0.7086
20 A 1109.5680 8.0830
21 A 1154.0209 6.0983
22 A 1244.7684 4.5887
23 A 1302.2153 0.1272
24 A 1374.1238 6.7151
25 A 1400.7489 2.1354
26 A 1434.2930 0.7952
27 A 1444.2722 0.6173
28 A 1451.1008 3.4031
29 A 1506.4675 0.4031
30 A 1513.4263 2.3597
31 A 1518.6670 9.5559
32 A 1519.3858 4.5412
33 A 1527.6960 2.4132
34 A 1533.5910 8.7383
35 A 1538.9187 2.5819
36 A 1753.1190 1.3184
37 A 3013.0691 35.9392
38 A 3029.8641 54.0739
39 A 3034.3956 18.4269
40 A 3048.4669 29.3065
41 A 3070.0549 12.4251
42 A 3070.2859 29.1994
43 A 3076.4581 31.1058
44 A 3114.4486 41.5666
45 A 3119.8571 37.6810
46 A 3122.7794 5.7805
47 A 3136.7893 36.0834
48 A 3147.1757 47.3672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Statistics are no substitute for judgment. -- Henry Clay