Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31G
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.786 | 0.152 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.635 |
Highest value | HClO3 | Chloric Acid | 2.373 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.747 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.636 | 1 | 2 |
HOCl | hypochlorous acid | 1.819 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.710 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.804 | 1 | 2 |
1.804 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.708 | 1 | 2 |
1.708 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.680 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.812 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.831 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.889 | 1 | 3 |
1.889 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.663 | 1 | 3 |
1.663 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.904 | 1 | 2 |
HClO3 | Chloric Acid | 1.936 | 1 | 2 |
2.373 | 1 | 3 | ||
1.684 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.799 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.635 | 1 | 2 |
HClO4 | perchloric acid | 1.673 | 1 | 2 |
1.924 | 1 | 3 | ||
1.683 | 1 | 4 | ||
1.683 | 1 | 5 |