WebMO Job Summary

262104: C4H6O2 syn vinyl acetate C-O-C-C scan, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C4H6O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -306.569204065 Hartree
Dipole Moment 1.9473 Debye
Server class (263049)
CPU time 19918.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.5767499 0.28608958201
b 2.6199424 0.08739187161
c 2.0320813 0.06778293602

Partial Charges

Atom Symbol Charge
1 C 0.554686  
2 O -0.386555  
3 C 0.217406  
4 C -0.251740  
5 H 0.098486  
6 H 0.144566  
7 C -0.475247  
8 H 0.150124  
9 H 0.143889  
10 H 0.143873  
11 O -0.440641  
12 H 0.101153  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -306.569204  
6.000006 -306.569177  
12.000034 -306.569097  
18.000029 -306.56897  
24.000053 -306.568801  
30.000018 -306.568601  
36.000028 -306.568379  
42.000028 -306.568147  
48.000010 -306.567917  
54.000064 -306.567708  
60.000048 -306.567543  
65.999994 -306.567447  
72.000017 -306.56744  
78.000017 -306.567536  
84.000050 -306.56774  
90.000059 -306.568053  
96.000031 -306.568468  
102.000044 -306.568973  
108.000057 -306.569549  
114.000069 -306.570172  
120.000027 -306.570819  
126.000009 -306.571464  
132.000029 -306.57209  
138.000032 -306.57268  
144.000034 -306.573223  
150.000037 -306.573708  
156.000038 -306.574125  
162.000038 -306.574463  
168.000034 -306.574713  
174.000030 -306.574869  
-179.999934 -306.574922  
-173.999954 -306.574869  
-167.999973 -306.574714  
-161.999969 -306.574462  
-156.000001 -306.574124  
-150.000045 -306.573707  
-144.000045 -306.573223  
-138.000015 -306.572681  
-131.999969 -306.572091  
-125.999970 -306.571466  
-119.999953 -306.57082  
-113.999934 -306.570174  
-107.999969 -306.56955  
-102.000030 -306.568974  
-96.000004 -306.568469  
-89.999948 -306.568053  
-83.999982 -306.56774  
-77.999979 -306.567536  
-71.999983 -306.56744  
-65.999989 -306.567447  
-59.999997 -306.567543  
-53.999989 -306.567708  
-47.999998 -306.567917  
-41.999985 -306.568147  
-36.000001 -306.56838  
-30.000002 -306.568601  
-24.000003 -306.568801  
-17.999999 -306.56897  
-12.000012 -306.569097  
-5.999988 -306.569177  
0.000023 -306.569204  
Animation speed  
Loop  

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG