WebMO Job Summary
262110: C4H6O2 syn vinyl acetate C-O-C-C scan TS2, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
C
4
H
6
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-306.56743073 Hartree
ZPE
0.093196 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-306.468050 Hartree
Enthalpy
-306.467106 Hartree
Free Energy
-306.504565 Hartree
C
v
20.815 cal/mol-K
Entropy
78.840 cal/mol-K
Dipole Moment
1.7533 Debye
Server
class (263055)
CPU time
2078.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-306.567440176
1
-306.567445529
2
-306.567428340
3
-306.567420192
4
-306.567429703
5
-306.567429873
6
-306.567429859
7
-306.567429892
8
-306.567430156
9
-306.567430723
10
-306.567430730
11
-306.567430730
12
-306.567430730
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.43893
0.28149240499
b
2.47358
0.08250974746
c
2.09185
0.06977660525
Partial Charges
Atom
Symbol
Charge
1
C
0.505284
2
O
-0.372507
3
C
0.094357
4
C
-0.123461
5
H
0.100435
6
H
0.103079
7
C
-0.443085
8
H
0.148439
9
H
0.144927
10
H
0.144296
11
O
-0.403702
12
H
0.101938
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-86.9167
0.4647
2
A
64.3529
0.5224
3
A
116.2631
3.5353
4
A
220.0649
8.5694
5
A
379.9010
1.6514
6
A
496.5491
8.4648
7
A
589.5921
5.9384
8
A
617.9278
8.9696
9
A
708.9458
25.0828
10
A
863.9201
9.2120
11
A
924.6787
40.2798
12
A
956.4803
20.6474
13
A
969.7599
18.7720
14
A
1026.9165
89.4297
15
A
1066.6432
4.8570
16
A
1156.6568
124.2686
17
A
1207.6567
403.3848
18
A
1347.5625
15.0221
19
A
1401.0126
43.0087
20
A
1425.4304
3.4630
21
A
1471.9852
16.2430
22
A
1477.6905
8.9433
23
A
1696.2188
64.4403
24
A
1817.9418
252.1658
25
A
3050.4273
1.7525
26
A
3108.1190
3.9517
27
A
3155.1306
5.9420
28
A
3157.9440
0.6927
29
A
3184.2760
8.9131
30
A
3248.4567
4.0344
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG.