Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G
18 | ||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.823 | 0.156 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.651 |
Highest value | HClO3 | Chloric Acid | 2.478 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.922 | 1 | 2 |
ClO | Monochlorine monoxide | 1.765 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.667 | 1 | 2 |
HOCl | hypochlorous acid | 1.855 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.755 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.857 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.834 | 1 | 2 |
1.834 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.743 | 1 | 2 |
1.743 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.689 | 1 | 2 |
1.689 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.991 | 1 | 2 |
FClO | chlorosyl fluoride | 1.707 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.848 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.866 | 1 | 3 |
HOClO | Chlorous acid | 1.979 | 1 | 2 |
1.728 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.877 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 2.017 | 1 | 3 |
2.017 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.697 | 1 | 3 |
1.697 | 1 | 4 | ||
ClO3- | chlorate anion | 1.775 | 1 | 2 |
1.775 | 1 | 3 | ||
1.775 | 1 | 4 | ||
ClONO | chlorine nitrite | 2.049 | 1 | 2 |
HClO3 | Chloric Acid | 2.044 | 1 | 2 |
2.478 | 1 | 3 | ||
1.712 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.827 | 1 | 2 |
ClO4- | perchlorate anion | 1.733 | 1 | 2 |
1.733 | 1 | 3 | ||
1.733 | 1 | 4 | ||
1.733 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.651 | 1 | 2 |
HClO4 | perchloric acid | 1.694 | 1 | 2 |
2.030 | 1 | 3 | ||
1.704 | 1 | 4 | ||
1.704 | 1 | 5 |