WebMO Job Summary

262105: C4H6O2 syn syn vinyl acetate, 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 C4H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -306.569203626 Hartree
ZPE 0.093825 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -306.468526 Hartree
Enthalpy -306.467582 Hartree
Free Energy -306.506640 Hartree
Cv 22.576 cal/mol-K
Entropy 82.204 cal/mol-K
Dipole Moment 1.9468 Debye
Server class (263050)
CPU time 1136.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -306.546192720  
1 -306.565679226  
2 -306.568692746  
3 -306.569164376  
4 -306.569200899  
5 -306.569203626  
6 -306.569203626  
7 -306.569203626  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.57684 0.28609258743
b 2.61934 0.08737177771
c 2.03173 0.06777121791

Partial Charges

Atom Symbol Charge
1 C -0.475095  
2 C 0.554539  
3 O -0.386569  
4 C 0.217479  
5 C -0.251643  
6 H 0.098547  
7 H 0.144605  
8 H 0.101161  
9 O -0.440811  
10 H 0.150106  
11 H 0.143840  
12 H 0.143840  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 55.9257 1.7077
2 A" 78.4431 0.1326
3 A" 155.4490 3.2706
4 A' 240.8480 5.3840
5 A' 389.6122 1.6197
6 A' 472.4951 9.7002
7 A" 590.4015 5.4392
8 A' 685.7551 2.2645
9 A" 726.0835 3.7094
10 A' 822.3175 28.7538
11 A" 920.3372 43.3357
12 A' 945.0947 11.1026
13 A" 995.9387 29.6890
14 A' 1037.0656 74.4502
15 A" 1066.7899 6.8083
16 A' 1186.6051 51.0132
17 A' 1222.3255 494.7008
18 A' 1374.0507 29.8493
19 A' 1400.6526 36.6468
20 A' 1431.0357 13.7049
21 A' 1471.7260 17.5957
22 A" 1477.6529 8.6218
23 A' 1675.2498 79.7128
24 A' 1802.8292 227.1150
25 A' 3049.3827 1.5171
26 A" 3106.8509 4.0171
27 A' 3154.9780 5.2641
28 A' 3165.3314 1.7262
29 A' 3196.4985 12.4477
30 A' 3286.8525 1.6869
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978