WebMO Job Summary

262113: C4H6O2 syn vinyl acetate O-C-O-C scan TS1, 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 -306.556668283 Hartree
ZPE 0.092787 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -306.457642 Hartree
Enthalpy -306.456697 Hartree
Free Energy -306.494324 Hartree
Cv 21.071 cal/mol-K
Entropy 79.192 cal/mol-K
Dipole Moment 2.9480 Debye
Server class (263058)
CPU time 1739.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -306.556697106  
1 -306.556741311  
2 -306.556684101  
3 -306.556664985  
4 -306.556666479  
5 -306.556668214  
6 -306.556668286  
7 -306.556668283  
8 -306.556668283  
9 -306.556668283  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.20557 0.27370835326
b 2.24520 0.07489181065
c 1.92347 0.06416005302

Partial Charges

Atom Symbol Charge
1 O -0.389738  
2 C 0.439669  
3 O -0.337783  
4 C 0.093021  
5 C -0.233745  
6 H 0.097310  
7 H 0.100944  
8 H 0.103368  
9 C -0.323246  
10 H 0.147959  
11 H 0.144667  
12 H 0.157574  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -131.3531 5.7980
2 A 61.2860 3.0590
3 A 133.1971 0.0691
4 A 203.8267 1.0901
5 A 387.3563 0.1123
6 A 450.5151 1.5350
7 A 586.2839 12.2761
8 A 630.1972 10.3618
9 A 695.4307 11.6099
10 A 792.9603 21.0174
11 A 877.3511 52.4459
12 A 967.5765 30.8471
13 A 982.6455 14.1694
14 A 1023.4364 149.1221
15 A 1071.1061 16.1980
16 A 1168.1880 510.4845
17 A 1185.8515 114.8733
18 A 1348.4974 8.4806
19 A 1397.6441 41.3706
20 A 1429.6548 8.6060
21 A 1466.0142 12.3599
22 A 1475.3802 8.6954
23 A 1691.7728 211.2806
24 A 1843.2375 288.5191
25 A 3042.4486 0.5723
26 A 3097.4986 2.1610
27 A 3150.7101 9.1572
28 A 3150.9065 5.3127
29 A 3164.4418 0.7148
30 A 3253.3149 2.4432
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU