WebMO Job Summary

395514: H2, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SCAN NOSYMMETRY EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry H2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -0.899973900007 Hartree
Dipole Moment 0.0000 Debye
Server class (397087)
CPU time 3324.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 9.0966912 0.30343295694
c 9.0966912 0.30343295694

Partial Charges

Atom Symbol Charge
1 H -0.000000  
2 H 0.000000  

Coordinate Scan

Coordinate Energy (au)  
0.5000 -1.10742  
0.5200 -1.12214  
0.5400 -1.13452  
0.5600 -1.14486  
0.5800 -1.15342  
0.6000 -1.16044  
0.6200 -1.16611  
0.6400 -1.17059  
0.6600 -1.17403  
0.6800 -1.17656  
0.7000 -1.17828  
0.7200 -1.17930  
0.7400 -1.17970  
0.7600 -1.17955  
0.7800 -1.17892  
0.8000 -1.17788  
0.8200 -1.17646  
0.8400 -1.17473  
0.8600 -1.17272  
0.8800 -1.17046  
0.9000 -1.16798  
0.9200 -1.16530  
0.9400 -1.16244  
0.9600 -1.15944  
0.9800 -1.15631  
1.0000 -1.15308  
1.0200 -1.14976  
1.0400 -1.14636  
1.0600 -1.14290  
1.0800 -1.13940  
1.1000 -1.13586  
1.1200 -1.13228  
1.1400 -1.12869  
1.1600 -1.12508  
1.1800 -1.12147  
1.2000 -1.11786  
1.2200 -1.11425  
1.2400 -1.11065  
1.2600 -1.10707  
1.2800 -1.10351  
1.3000 -1.09997  
1.3200 -1.09645  
1.3400 -1.09297  
1.3600 -1.08951  
1.3800 -1.08609  
1.4000 -1.08270  
1.4200 -1.07935  
1.4400 -1.07604  
1.4600 -1.07277  
1.4800 -1.06954  
1.5000 -1.06636  
1.5200 -1.06321  
1.5400 -1.06011  
1.5600 -1.05706  
1.5800 -1.05404  
1.6000 -1.05108  
1.6200 -1.04816  
1.6400 -1.04529  
1.6600 -1.04246  
1.6800 -1.03968  
1.7000 -1.03694  
1.7200 -1.03425  
1.7400 -1.03161  
1.7600 -1.02901  
1.7800 -1.02646  
1.8000 -1.02395  
1.8200 -1.02148  
1.8400 -1.01907  
1.8600 -1.01669  
1.8800 -1.01436  
1.9000 -1.01207  
1.9200 -1.00982  
1.9400 -1.00762  
1.9600 -1.00545  
1.9800 -1.00333  
2.0000 -1.00125  
2.0200 -0.99920  
2.0400 -0.99720  
2.0600 -0.99524  
2.0800 -0.99331  
2.1000 -0.99142  
2.1200 -0.98957  
2.1400 -0.98775  
2.1600 -0.98597  
2.1800 -0.98423  
2.2000 -0.98252  
2.2200 -0.98084  
2.2400 -0.97920  
2.2600 -0.97759  
2.2800 -0.97602  
2.3000 -0.97447  
2.3200 -0.97296  
2.3400 -0.97147  
2.3600 -0.97002  
2.3800 -0.96860  
2.4000 -0.96721  
2.4200 -0.96584  
2.4400 -0.96451  
2.4600 -0.96320  
2.4800 -0.96192  
2.5000 -0.96066  
2.5200 -0.95943  
2.5400 -0.95823  
2.5600 -0.95705  
2.5800 -0.95590  
2.6000 -0.95477  
2.6200 -0.95366  
2.6400 -0.95258  
2.6600 -0.95152  
2.6800 -0.95048  
2.7000 -0.94947  
2.7200 -0.94847  
2.7400 -0.94750  
2.7600 -0.94655  
2.7800 -0.94561  
2.8000 -0.94470  
2.8200 -0.94381  
2.8400 -0.94293  
2.8600 -0.94208  
2.8800 -0.94124  
2.9000 -0.94042  
2.9200 -0.93962  
2.9400 -0.93884  
2.9600 -0.93807  
2.9800 -0.93732  
3.0000 -0.93659  
3.0200 -0.93587  
3.0400 -0.93516  
3.0600 -0.93448  
3.0800 -0.93380  
3.1000 -0.93314  
3.1200 -0.93250  
3.1400 -0.93187  
3.1600 -0.93125  
3.1800 -0.93065  
3.2000 -0.93006  
3.2200 -0.92948  
3.2400 -0.92892  
3.2600 -0.92836  
3.2800 -0.92782  
3.3000 -0.92729  
3.3200 -0.92678  
3.3400 -0.92627  
3.3600 -0.92577  
3.3800 -0.92529  
3.4000 -0.92482  
3.4200 -0.92435  
3.4400 -0.92390  
3.4600 -0.92346  
3.4800 -0.92302  
3.5000 -0.92260  
3.5200 -0.92218  
3.5400 -0.92178  
3.5600 -0.92138  
3.5800 -0.92099  
3.6000 -0.92061  
3.6200 -0.92024  
3.6400 -0.91988  
3.6600 -0.91952  
3.6800 -0.91917  
3.7000 -0.91883  
3.7200 -0.91850  
3.7400 -0.91817  
3.7600 -0.91786  
3.7800 -0.91754  
3.8000 -0.91724  
3.8200 -0.91694  
3.8400 -0.91665  
3.8600 -0.91636  
3.8800 -0.91608  
3.9000 -0.91581  
3.9200 -0.91554  
3.9400 -0.91528  
3.9600 -0.91502  
3.9800 -0.91477  
4.0000 -0.91453  
4.0200 -0.91429  
4.0400 -0.91405  
4.0600 -0.91382  
4.0800 -0.91360  
4.1000 -0.91338  
4.1200 -0.91316  
4.1400 -0.91295  
4.1600 -0.91274  
4.1800 -0.91254  
4.2000 -0.91234  
4.2200 -0.91215  
4.2400 -0.91196  
4.2600 -0.91177  
4.2800 -0.91159  
4.3000 -0.91141  
4.3200 -0.91124  
4.3400 -0.91107  
4.3600 -0.91090  
4.3800 -0.91074  
4.4000 -0.91058  
4.4200 -0.91042  
4.4400 -0.91027  
4.4600 -0.91012  
4.4800 -0.90997  
4.5000 -0.90982  
4.5200 -0.90968  
4.5400 -0.90954  
4.5600 -0.90941  
4.5800 -0.90927  
4.6000 -0.90914  
4.6200 -0.90901  
4.6400 -0.90889  
4.6600 -0.90876  
4.6800 -0.90864  
4.7000 -0.90852  
4.7200 -0.90841  
4.7400 -0.90829  
4.7600 -0.90818  
4.7800 -0.90807  
4.8000 -0.90797  
4.8200 -0.90786  
4.8400 -0.90776  
4.8600 -0.90766  
4.8800 -0.90756  
4.9000 -0.90746  
4.9200 -0.90736  
4.9400 -0.90727  
4.9600 -0.90718  
4.9800 -0.90709  
5.0000 -0.90700  
5.0200 -0.90691  
5.0400 -0.90683  
5.0600 -0.90674  
5.0800 -0.90666  
5.1000 -0.90658  
5.1200 -0.90650  
5.1400 -0.90642  
5.1600 -0.90634  
5.1800 -0.90627  
5.2000 -0.90619  
5.2200 -0.90612  
5.2400 -0.90605  
5.2600 -0.90598  
5.2800 -0.90591  
5.3000 -0.90584  
5.3200 -0.90577  
5.3400 -0.90571  
5.3600 -0.90564  
5.3800 -0.90558  
5.4000 -0.90552  
5.4200 -0.90546  
5.4400 -0.90540  
5.4600 -0.90534  
5.4800 -0.90528  
5.5000 -0.90522  
5.5200 -0.90516  
5.5400 -0.90511  
5.5600 -0.90505  
5.5800 -0.90500  
5.6000 -0.90495  
5.6200 -0.90489  
5.6400 -0.90484  
5.6600 -0.90479  
5.6800 -0.90474  
5.7000 -0.90469  
5.7200 -0.90464  
5.7400 -0.90460  
5.7600 -0.90455  
5.7800 -0.90450  
5.8000 -0.90446  
5.8200 -0.90441  
5.8400 -0.90437  
5.8600 -0.90432  
5.8800 -0.90428  
5.9000 -0.90424  
5.9200 -0.90420  
5.9400 -0.90416  
5.9600 -0.90411  
5.9800 -0.90407  
6.0000 -0.90403  
6.0200 -0.90400  
6.0400 -0.90396  
6.0600 -0.90392  
6.0800 -0.90388  
6.1000 -0.90384  
6.1200 -0.90381  
6.1400 -0.90377  
6.1600 -0.90373  
6.1800 -0.90370  
6.2000 -0.90366  
6.2200 -0.90363  
6.2400 -0.90359  
6.2600 -0.90356  
6.2800 -0.90353  
6.3000 -0.90349  
6.3200 -0.90346  
6.3400 -0.90343  
6.3600 -0.90340  
6.3800 -0.90337  
6.4000 -0.90334  
6.4200 -0.90330  
6.4400 -0.90327  
6.4600 -0.90324  
6.4800 -0.90321  
6.5000 -0.90318  
6.5200 -0.90316  
6.5400 -0.90313  
6.5600 -0.90310  
6.5800 -0.90307  
6.6000 -0.90304  
6.6200 -0.90301  
6.6400 -0.90299  
6.6600 -0.90296  
6.6800 -0.90293  
6.7000 -0.90291  
6.7200 -0.90288  
6.7400 -0.90285  
6.7600 -0.90283  
6.7800 -0.90280  
6.8000 -0.90278  
6.8200 -0.90275  
6.8400 -0.90273  
6.8600 -0.90270  
6.8800 -0.90268  
6.9000 -0.90265  
6.9200 -0.90263  
6.9400 -0.90260  
6.9600 -0.90258  
6.9800 -0.90256  
7.0000 -0.90253  
7.0200 -0.90251  
7.0400 -0.90249  
7.0600 -0.90246  
7.0800 -0.90244  
7.1000 -0.90242  
7.1200 -0.90240  
7.1400 -0.90237  
7.1600 -0.90235  
7.1800 -0.90233  
7.2000 -0.90231  
7.2200 -0.90229  
7.2400 -0.90227  
7.2600 -0.90225  
7.2800 -0.90222  
7.3000 -0.90220  
7.3200 -0.90218  
7.3400 -0.90216  
7.3600 -0.90214  
7.3800 -0.90212  
7.4000 -0.90210  
7.4200 -0.90208  
7.4400 -0.90206  
7.4600 -0.90204  
7.4800 -0.90202  
7.5000 -0.90200  
7.5200 -0.90198  
7.5400 -0.90196  
7.5600 -0.90195  
7.5800 -0.90193  
7.6000 -0.90191  
7.6200 -0.90189  
7.6400 -0.90187  
7.6600 -0.90185  
7.6800 -0.90183  
7.7000 -0.90181  
7.7200 -0.90180  
7.7400 -0.90178  
7.7600 -0.90176  
7.7800 -0.90174  
7.8000 -0.90172  
7.8200 -0.90171  
7.8400 -0.90169  
7.8600 -0.90167  
7.8800 -0.90165  
7.9000 -0.90164  
7.9200 -0.90162  
7.9400 -0.90160  
7.9600 -0.90159  
7.9800 -0.90157  
8.0000 -0.90155  
8.0200 -0.90154  
8.0400 -0.90152  
8.0600 -0.90150  
8.0800 -0.90149  
8.1000 -0.90147  
8.1200 -0.90145  
8.1400 -0.90144  
8.1600 -0.90142  
8.1800 -0.90141  
8.2000 -0.90139  
8.2200 -0.90137  
8.2400 -0.90136  
8.2600 -0.90134  
8.2800 -0.90133  
8.3000 -0.90131  
8.3200 -0.90130  
8.3400 -0.90128  
8.3600 -0.90127  
8.3800 -0.90125  
8.4000 -0.90124  
8.4200 -0.90122  
8.4400 -0.90121  
8.4600 -0.90119  
8.4800 -0.90118  
8.5000 -0.90116  
8.5200 -0.90115  
8.5400 -0.90113  
8.5600 -0.90112  
8.5800 -0.90110  
8.6000 -0.90109  
8.6200 -0.90107  
8.6400 -0.90106  
8.6600 -0.90105  
8.6800 -0.90103  
8.7000 -0.90102  
8.7200 -0.90100  
8.7400 -0.90099  
8.7600 -0.90098  
8.7800 -0.90096  
8.8000 -0.90095  
8.8200 -0.90093  
8.8400 -0.90092  
8.8600 -0.90091  
8.8800 -0.90089  
8.9000 -0.90088  
8.9200 -0.90087  
8.9400 -0.90085  
8.9600 -0.90084  
8.9800 -0.90083  
9.0000 -0.90081  
9.0200 -0.90080  
9.0400 -0.90079  
9.0600 -0.90078  
9.0800 -0.90076  
9.1000 -0.90075  
9.1200 -0.90074  
9.1400 -0.90072  
9.1600 -0.90071  
9.1800 -0.90070  
9.2000 -0.90069  
9.2200 -0.90067  
9.2400 -0.90066  
9.2600 -0.90065  
9.2800 -0.90064  
9.3000 -0.90062  
9.3200 -0.90061  
9.3400 -0.90060  
9.3600 -0.90059  
9.3800 -0.90058  
9.4000 -0.90056  
9.4200 -0.90055  
9.4400 -0.90054  
9.4600 -0.90053  
9.4800 -0.90052  
9.5000 -0.90050  
9.5200 -0.90049  
9.5400 -0.90048  
9.5600 -0.90047  
9.5800 -0.90046  
9.6000 -0.90045  
9.6200 -0.90043  
9.6400 -0.90042  
9.6600 -0.90041  
9.6800 -0.90040  
9.7000 -0.90039  
9.7200 -0.90038  
9.7400 -0.90037  
9.7600 -0.90036  
9.7800 -0.90034  
9.8000 -0.90033  
9.8200 -0.90032  
9.8400 -0.90031  
9.8600 -0.90030  
9.8800 -0.90029  
9.9000 -0.90028  
9.9200 -0.90027  
9.9400 -0.90026  
9.9600 -0.90025  
9.9800 -0.90024  
10.0000 -0.90023  
10.0200 -0.90022  
10.0400 -0.90020  
10.0600 -0.90019  
10.0800 -0.90018  
10.1000 -0.90017  
10.1200 -0.90016  
10.1400 -0.90015  
10.1600 -0.90014  
10.1800 -0.90013  
10.2000 -0.90012  
10.2200 -0.90011  
10.2400 -0.90010  
10.2600 -0.90009  
10.2800 -0.90008  
10.3000 -0.90007  
10.3200 -0.90006  
10.3400 -0.90005  
10.3600 -0.90004  
10.3800 -0.90003  
10.4000 -0.90002  
10.4200 -0.90001  
10.4400 -0.90000  
10.4600 -0.89999  
10.4800 -0.89998  
10.5000 -0.89997  
Animation speed  
Loop  

Quote

IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)