Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/6-31G
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1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.822 | 0.206 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.632 |
Highest value | HClO3 | Chloric Acid | 2.533 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.761 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.643 | 1 | 2 |
HOCl | hypochlorous acid | 1.845 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.718 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.822 | 1 | 2 |
1.822 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.680 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.843 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.927 | 1 | 3 |
1.927 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.667 | 1 | 3 |
1.667 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.870 | 1 | 2 |
HClO3 | Chloric Acid | 2.115 | 1 | 2 |
2.533 | 1 | 3 | ||
1.678 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.632 | 1 | 2 |