WebMO Job Summary

199573: C6H10 2,3-dimethyl-1,3-butadiene C2h, 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 C6H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -234.693470384 Hartree
Dipole Moment 0.6654 Debye
Server class (200627)
CPU time 24472.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.8344023 0.16125830290
b 3.2937423 0.10986741701
c 2.0073909 0.06695935293

Partial Charges

Atom Symbol Charge
1 C -0.503454  
2 C 0.525272  
3 C 0.525446  
4 C -0.503833  
5 H 0.081896  
6 H 0.089076  
7 H 0.089070  
8 H 0.081895  
9 C -0.548839  
10 H 0.120619  
11 H 0.120586  
12 H 0.114914  
13 C -0.548768  
14 H 0.120601  
15 H 0.114916  
16 H 0.120602  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -234.69347  
6.000099 -234.693676  
12.000030 -234.69421  
17.999916 -234.694915  
23.999960 -234.695643  
30.000026 -234.696287  
36.000032 -234.696777  
42.000146 -234.69707  
48.000114 -234.697149  
54.000148 -234.697026  
60.000156 -234.69674  
66.000059 -234.696345  
72.000060 -234.695906  
78.000046 -234.69547  
84.000098 -234.695066  
90.000107 -234.694712  
96.000124 -234.694434  
102.000186 -234.694269  
108.000123 -234.694269  
113.999874 -234.694467  
119.999849 -234.694849  
126.000098 -234.695383  
132.000088 -234.696038  
138.000042 -234.6968  
144.000138 -234.697647  
150.000154 -234.698517  
156.000117 -234.699328  
162.000019 -234.700014  
167.999940 -234.70053  
173.999914 -234.70085  
-179.999903 -234.700958  
-173.999887 -234.70085  
-167.999846 -234.70053  
-161.999848 -234.700014  
-155.999844 -234.699328  
-149.999991 -234.698517  
-143.999847 -234.697646  
-137.999942 -234.6968  
-131.999930 -234.696038  
-125.999905 -234.695383  
-119.999939 -234.694849  
-113.999819 -234.694467  
-107.999823 -234.694269  
-102.000006 -234.694268  
-95.999943 -234.694434  
-90.000007 -234.694712  
-83.999960 -234.695066  
-78.000037 -234.69547  
-72.000059 -234.695906  
-66.000042 -234.696345  
-60.000079 -234.69674  
-54.000039 -234.697026  
-48.000032 -234.697149  
-42.000078 -234.69707  
-36.000084 -234.696777  
-30.000092 -234.696287  
-24.000128 -234.695643  
-18.000163 -234.694915  
-12.000172 -234.69421  
-6.000168 -234.693676  
0.000015 -234.69347  
Animation speed  
Loop  

Quote

The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn