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/STO-3G
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.831 | 0.129 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.676 |
Highest value | HClO3 | Chloric Acid | 2.313 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.750 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.676 | 1 | 2 |
HOCl | hypochlorous acid | 1.788 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.721 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.783 | 1 | 2 |
1.783 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.738 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.827 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.799 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.851 | 1 | 3 |
1.851 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.762 | 1 | 3 |
1.762 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.805 | 1 | 2 |
HClO3 | Chloric Acid | 2.022 | 1 | 2 |
2.313 | 1 | 3 | ||
1.775 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.779 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.761 | 1 | 2 |
HClO4 | perchloric acid | 1.788 | 1 | 2 |
2.060 | 1 | 3 | ||
1.790 | 1 | 4 | ||
1.790 | 1 | 5 |