WebMO Job Summary
262105: C4H6O2 syn syn vinyl acetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
4
H
6
O
2
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
C
v
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
None
Loop
Cycle
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
Show all
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