WebMO Job Summary

262101: C4H6O2 syn vinyl acetate O-C-O-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 -306.574921963 Hartree
Dipole Moment 1.8499 Debye
Server class (263046)
CPU time 28879.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.4194159 0.31419789420
b 2.2326823 0.07447426513
c 1.8252122 0.06088252560

Partial Charges

Atom Symbol Charge
1 O -0.450712  
2 C 0.634775  
3 O -0.379813  
4 C 0.256831  
5 C -0.361723  
6 H 0.101170  
7 H 0.100198  
8 H 0.143127  
9 C -0.486449  
10 H 0.150062  
11 H 0.146280  
12 H 0.146256  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -306.574922  
5.999977 -306.574779  
11.999982 -306.574349  
17.999976 -306.573631  
23.999969 -306.57263  
30.000079 -306.571367  
35.999951 -306.569877  
41.999927 -306.568211  
47.999914 -306.566432  
53.999927 -306.564614  
59.999938 -306.562836  
65.999935 -306.561178  
71.999969 -306.559712  
77.999973 -306.558499  
83.999982 -306.557581  
90.000005 -306.55698  
96.000041 -306.556697  
102.000037 -306.556712  
108.000025 -306.556986  
114.000031 -306.557465  
120.000043 -306.558087  
126.000051 -306.558807  
132.000064 -306.559634  
138.000068 -306.560567  
144.000040 -306.561473  
150.000050 -306.562276  
156.000038 -306.562939  
162.000021 -306.563444  
168.000015 -306.563782  
174.000006 -306.563955  
-179.999998 -306.563993  
-173.999999 -306.563954  
-168.000012 -306.563782  
-162.000013 -306.563445  
-156.000028 -306.56294  
-150.000041 -306.562276  
-144.000022 -306.561474  
-138.000074 -306.560567  
-132.000047 -306.559633  
-126.000028 -306.558807  
-120.000045 -306.558086  
-114.000023 -306.557464  
-108.000036 -306.556985  
-102.000021 -306.556711  
-96.000030 -306.556697  
-90.000031 -306.556981  
-83.999976 -306.557583  
-77.999943 -306.558501  
-71.999938 -306.559714  
-65.999964 -306.561178  
-60.000043 -306.562835  
-53.999965 -306.564613  
-47.999949 -306.566431  
-41.999922 -306.568211  
-35.999961 -306.569877  
-29.999949 -306.571367  
-24.000028 -306.57263  
-18.000012 -306.573631  
-11.999970 -306.574349  
-5.999996 -306.574779  
0.000025 -306.574922  
Animation speed  
Loop  

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.