Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/3-21G*
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.616 | 0.169 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.443 |
Highest value | HClO3 | Chloric Acid | 2.266 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.845 | 1 | 2 |
ClO | Monochlorine monoxide | 1.661 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.494 | 1 | 2 |
HOCl | hypochlorous acid | 1.766 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.562 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.540 | 1 | 2 |
1.540 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.522 | 1 | 2 |
1.522 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.526 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.763 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.792 | 1 | 3 |
HOClO | Chlorous acid | 1.819 | 1 | 2 |
1.536 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.769 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.781 | 1 | 3 |
1.781 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.463 | 1 | 3 |
1.463 | 1 | 4 | ||
ClO3- | chlorate anion | 1.519 | 1 | 2 |
1.519 | 1 | 3 | ||
1.519 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.762 | 1 | 2 |
HClO3 | Chloric Acid | 1.789 | 1 | 2 |
2.266 | 1 | 3 | ||
1.475 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.746 | 1 | 2 |
ClO4- | perchlorate anion | 1.482 | 1 | 2 |
1.482 | 1 | 3 | ||
1.482 | 1 | 4 | ||
1.482 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.444 | 1 | 2 |
HClO4 | perchloric acid | 1.443 | 1 | 2 |
1.693 | 1 | 3 | ||
1.453 | 1 | 4 | ||
1.453 | 1 | 5 |