Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/STO-3G
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1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.793 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.662 |
Highest value | HClO4 | perchloric acid | 1.943 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.740 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.662 | 1 | 2 |
HOCl | hypochlorous acid | 1.771 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.701 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.904 | 1 | 2 |
1.904 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.771 | 1 | 2 |
1.771 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.745 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.800 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.781 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.806 | 1 | 3 |
1.806 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.768 | 1 | 3 |
1.768 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.781 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.762 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.800 | 1 | 2 |
HClO4 | perchloric acid | 1.819 | 1 | 2 |
1.943 | 1 | 3 | ||
1.818 | 1 | 4 | ||
1.818 | 1 | 5 |