WebMO Job Summary

199577: C6H10 2,3-dimethyl-1,3-butadiene gauche 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 C6H10
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -234.697147816 Hartree
ZPE 0.140634 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.549181 Hartree
Enthalpy -234.548236 Hartree
Free Energy -234.586619 Hartree
Cv 26.719 cal/mol-K
Entropy 80.784 cal/mol-K
Dipole Moment 0.7043 Debye
Server class (200631)
CPU time 826.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -234.697146137  
1 -234.697147470  
2 -234.697147816  
3 -234.697147816  
4 -234.697147816  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.75936 0.15875516121
b 3.08002 0.10273840845
c 2.16954 0.07236806471

Partial Charges

Atom Symbol Charge
1 C -0.376247  
2 C 0.384107  
3 C 0.384107  
4 C -0.376247  
5 H 0.098507  
6 H 0.086150  
7 H 0.086150  
8 H 0.098507  
9 C -0.566543  
10 H 0.132326  
11 H 0.126915  
12 H 0.114786  
13 C -0.566543  
14 H 0.126915  
15 H 0.114786  
16 H 0.132326  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 75.2513 0.0027
2 B 176.6344 0.0772
3 A 207.2413 0.2937
4 A 262.4562 0.0326
5 B 282.0062 5.8073
6 A 367.9501 0.5050
7 B 463.1291 0.7139
8 B 533.4371 9.2307
9 A 570.6007 4.2450
10 B 707.0789 0.8139
11 A 719.7782 0.0724
12 A 780.7968 2.1301
13 B 924.9176 29.6683
14 A 928.7261 11.2055
15 B 931.6125 42.9775
16 A 976.1249 2.9113
17 A 1015.4335 3.5461
18 B 1037.6108 2.4361
19 B 1067.7939 0.0417
20 A 1076.3397 0.0165
21 B 1218.7899 7.6507
22 A 1313.2214 3.5321
23 B 1406.5075 5.7255
24 A 1413.7327 4.3593
25 B 1437.6647 0.8647
26 A 1450.1826 0.9402
27 B 1478.3727 16.1600
28 A 1482.4523 4.4998
29 B 1496.3187 17.2037
30 A 1501.9269 4.1329
31 A 1668.9402 18.5297
32 B 1692.7475 14.9364
33 B 3017.1842 8.5185
34 A 3019.6661 35.6966
35 B 3061.0286 27.8275
36 A 3064.7300 5.2506
37 B 3102.3470 40.0660
38 A 3103.8143 1.2735
39 B 3131.8519 13.8470
40 A 3133.2547 4.2312
41 B 3215.1243 19.6774
42 A 3216.5516 3.4740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV