WebMO Job Summary

199578: C6H10 2,3-dimethyl-1,3-butadiene syn C2v, 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 C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -234.693470864 Hartree
ZPE 0.140751 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.546347 Hartree
Enthalpy -234.545403 Hartree
Free Energy -234.581435 Hartree
Cv 24.678 cal/mol-K
Entropy 75.836 cal/mol-K
Dipole Moment 0.6651 Debye
Server class (200632)
CPU time 499.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -234.693470864  
1 -234.693470864  
2 -234.693470864  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.83443 0.16125922687
b 3.29365 0.10986433821
c 2.00737 0.06695865578

Partial Charges

Atom Symbol Charge
1 C -0.503687  
2 C 0.525362  
3 C 0.525362  
4 C -0.503687  
5 H 0.081894  
6 H 0.089084  
7 H 0.089084  
8 H 0.081894  
9 C -0.548787  
10 H 0.120609  
11 H 0.120609  
12 H 0.114916  
13 C -0.548787  
14 H 0.120609  
15 H 0.114916  
16 H 0.120609  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 -96.7706 0.0000
2 A2 179.8111 0.0000
3 B1 249.6766 0.4947
4 A1 306.8288 0.0081
5 B1 353.8796 10.6748
6 A1 427.8523 0.7409
7 B2 456.1308 3.5664
8 B2 486.5517 5.1761
9 A2 524.0356 0.0000
10 B1 697.8108 0.0169
11 A1 719.3512 0.3806
12 A2 730.9774 0.0000
13 A2 915.6981 0.0000
14 B2 918.8116 0.0855
15 B1 925.4443 80.8757
16 A1 976.1632 2.8635
17 A1 1024.5778 5.5133
18 B2 1042.5622 0.3593
19 B1 1067.1875 0.1435
20 A2 1073.0249 0.0000
21 B2 1225.5786 13.0058
22 A1 1302.5190 4.7233
23 B2 1407.0641 4.2089
24 A1 1422.9194 5.0825
25 B2 1439.3847 2.9700
26 A1 1453.2307 1.0660
27 A2 1476.6586 0.0000
28 B2 1488.9007 35.9407
29 B1 1495.7204 18.0613
30 A1 1512.0834 4.6358
31 A1 1654.3272 18.0973
32 B2 1695.7004 2.5884
33 B2 3020.8635 1.3458
34 A1 3028.6217 43.9123
35 A2 3062.9519 0.0000
36 B1 3073.1140 31.9899
37 B2 3105.5303 41.5420
38 A1 3107.9208 1.5476
39 B2 3142.2140 6.2195
40 A1 3148.0436 7.5987
41 B2 3217.9038 14.4663
42 A1 3225.0443 7.6012
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.