WebMO Job Summary
262102: C4H6O2 anti anti 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
-306.563993106 Hartree
ZPE
0.093640 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-306.463536 Hartree
Enthalpy
-306.462592 Hartree
Free Energy
-306.502536 Hartree
C
v
22.724 cal/mol-K
Entropy
84.069 cal/mol-K
Dipole Moment
4.0282 Debye
Server
class (263047)
CPU time
1124.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-306.550069838
1
-306.561352717
2
-306.563768754
3
-306.563972942
4
-306.563992307
5
-306.563993106
6
-306.563993106
7
-306.563993106
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.75089
0.29189827050
b
2.26424
0.07552691669
c
1.81920
0.06068198020
Partial Charges
Atom
Symbol
Charge
1
C
-0.426424
2
C
0.630138
3
O
-0.410549
4
C
0.293234
5
C
-0.411607
6
H
0.099418
7
H
0.110830
8
H
0.101854
9
O
-0.437543
10
H
0.157879
11
H
0.146385
12
H
0.146385
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
12.8920
0.1374
2
A"
121.5194
0.1129
3
A"
212.1692
0.0502
4
A'
231.3556
0.5780
5
A'
400.2587
3.3970
6
A'
530.6920
0.1024
7
A"
571.3613
4.9546
8
A'
572.1196
27.0646
9
A"
706.9499
8.2418
10
A'
789.4475
9.2830
11
A"
898.3316
48.9460
12
A"
963.1978
24.1251
13
A'
993.9327
37.6452
14
A'
1036.1067
78.7974
15
A"
1063.7071
6.9897
16
A'
1180.4626
275.0570
17
A'
1230.1804
370.9554
18
A'
1348.5115
12.9727
19
A'
1399.3585
37.7866
20
A'
1429.8869
6.8584
21
A'
1477.9550
11.0548
22
A"
1489.7893
10.0581
23
A'
1694.9320
185.7073
24
A'
1823.4671
347.6012
25
A'
3043.5888
2.5057
26
A"
3101.5160
4.2239
27
A'
3154.5185
3.9738
28
A'
3162.2218
0.4459
29
A'
3206.1995
6.3311
30
A'
3256.3989
2.0854
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890