WebMO Job Summary

262110: C4H6O2 syn vinyl acetate C-O-C-C scan TS2, Transition State Optimization - Gaussian

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 C4H6O2
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
Cv 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  

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

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.