WebMO Job Summary

110059: H2 Coordinate Scan 0.5 to 2.5, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry H2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -0.95353780031 Hartree
Dipole Moment 0.0000 Debye
Server batch (112124)
CPU time 590.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 160.4656321 5.35255733818
c 160.4656321 5.35255733818

Partial Charges

Atom Symbol Charge
1 H 0.000000  
2 H 0.000000  

Coordinate Scan

Coordinate Energy  
0.50000 -1.10262  
0.52000 -1.11755  
0.54000 -1.13008  
0.56000 -1.14054  
0.58000 -1.14919  
0.60000 -1.15627  
0.62000 -1.16197  
0.64000 -1.16646  
0.66000 -1.16990  
0.68000 -1.17242  
0.70000 -1.17412  
0.72000 -1.17511  
0.74000 -1.17548  
0.76000 -1.17529  
0.78000 -1.17462  
0.80000 -1.17352  
0.82000 -1.17206  
0.84000 -1.17026  
0.86000 -1.16819  
0.88000 -1.16586  
0.90000 -1.16332  
0.92000 -1.16059  
0.94000 -1.15771  
0.96000 -1.15468  
0.98000 -1.15154  
1.00000 -1.14829  
1.02000 -1.14496  
1.04000 -1.14157  
1.06000 -1.13811  
1.08000 -1.13461  
1.10000 -1.13108  
1.12000 -1.12752  
1.14000 -1.12394  
1.16000 -1.12035  
1.18000 -1.11675  
1.20000 -1.11316  
1.22000 -1.10957  
1.24000 -1.10600  
1.26000 -1.10244  
1.28000 -1.09890  
1.30000 -1.09538  
1.32000 -1.09188  
1.34000 -1.08842  
1.36000 -1.08498  
1.38000 -1.08157  
1.40000 -1.07820  
1.42000 -1.07486  
1.44000 -1.07156  
1.46000 -1.06830  
1.48000 -1.06507  
1.50000 -1.06188  
1.52000 -1.05874  
1.54000 -1.05563  
1.56000 -1.05257  
1.58000 -1.04954  
1.60000 -1.04656  
1.62000 -1.04363  
1.64000 -1.04073  
1.66000 -1.03788  
1.68000 -1.03506  
1.70000 -1.03230  
1.72000 -1.02957  
1.74000 -1.02689  
1.76000 -1.02425  
1.78000 -1.02165  
1.80000 -1.01909  
1.82000 -1.01658  
1.84000 -1.01411  
1.86000 -1.01168  
1.88000 -1.00929  
1.90000 -1.00694  
1.92000 -1.00464  
1.94000 -1.00237  
1.96000 -1.00014  
1.98000 -0.99796  
2.00000 -0.99581  
2.02000 -0.99370  
2.04000 -0.99163  
2.06000 -0.98960  
2.08000 -0.98760  
2.10000 -0.98565  
2.12000 -0.98373  
2.14000 -0.98184  
2.16000 -0.97999  
2.18000 -0.97818  
2.20000 -0.97640  
2.22000 -0.97466  
2.24000 -0.97294  
2.26000 -0.97127  
2.28000 -0.96962  
2.30000 -0.96801  
2.32000 -0.96643  
2.34000 -0.96488  
2.36000 -0.96336  
2.38000 -0.96187  
2.40000 -0.96041  
2.42000 -0.95898  
2.44000 -0.95758  
2.46000 -0.95620  
2.48000 -0.95486  
2.50000 -0.95354  
Animation speed  
Loop  

Quote

MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985