WebMO Job Summary

386032: C6H12 Z-3-hexene C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H12
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -235.92610693 Hartree
ZPE 0.164761 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.753386 Hartree
Enthalpy -235.752442 Hartree
Free Energy -235.793350 Hartree
Cv 27.707 cal/mol-K
Entropy 86.098 cal/mol-K
Dipole Moment 0.3108 Debye
Server class (387615)
CPU time 3329.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -235.923473263  
1 -235.923497239  
2 -235.923500236  
3 -235.923500073  
4 -235.923550282  
5 -235.918608803  
6 -235.914966144  
7 -235.911837667  
8 -235.923550606  
9 -235.893195818  
10 -235.924032874  
11 -235.920450604  
12 -235.923439437  
13 -235.924074292  
14 -235.924361276  
15 -235.925010167  
16 -235.925800620  
17 -235.925950045  
18 -235.926097943  
19 -235.926105933  
20 -235.926106896  
21 -235.926106930  
22 -235.926106930  
23 -235.926106930  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.85928 0.29551377173
b 1.48672 0.04959164116
c 1.41779 0.04729238385

Partial Charges

Atom Symbol Charge
1 C -0.456106  
2 C -0.102731  
3 C -0.043326  
4 C -0.043326  
5 C -0.102731  
6 C -0.456106  
7 H 0.111354  
8 H 0.112515  
9 H 0.117639  
10 H 0.081235  
11 H 0.106889  
12 H 0.072532  
13 H 0.072532  
14 H 0.106889  
15 H 0.081235  
16 H 0.111354  
17 H 0.112515  
18 H 0.117639  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B 47.5990 0.1235
2 A 55.1033 0.0108
3 A 198.0093 0.0373
4 A 204.3509 0.0051
5 B 233.5407 0.0439
6 A 302.2677 0.0002
7 B 360.6466 1.2100
8 A 514.3182 0.2308
9 B 569.9156 5.2061
10 B 751.7494 34.5579
11 A 783.4150 0.5848
12 B 813.8043 6.0017
13 A 842.6971 1.2379
14 B 908.7782 7.8074
15 A 1000.0732 1.0272
16 A 1018.0585 0.0826
17 B 1025.3867 3.5688
18 A 1076.2662 0.7383
19 A 1090.6647 0.4762
20 B 1095.5211 7.3175
21 B 1180.6887 0.0995
22 A 1279.5736 0.1543
23 B 1290.3560 0.3219
24 A 1305.8635 0.0566
25 B 1333.5042 10.7149
26 A 1349.7293 0.2512
27 B 1407.6163 3.2132
28 A 1409.5784 0.2618
29 B 1446.2382 4.6529
30 B 1482.6981 1.7960
31 A 1490.7573 0.0278
32 A 1497.6252 3.4897
33 B 1497.8195 9.8967
34 B 1505.5854 3.5426
35 A 1508.7603 11.1155
36 A 1712.0421 2.2637
37 B 3000.6788 44.2156
38 A 3001.5260 4.6193
39 B 3021.1234 75.5118
40 A 3021.5706 0.3079
41 B 3054.7087 5.3466
42 A 3065.6735 0.0853
43 B 3082.3638 0.6308
44 A 3085.4816 58.5631
45 B 3087.5454 63.8312
46 A 3089.3608 20.7431
47 B 3099.1650 21.5137
48 A 3121.7195 51.1917
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD