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/3-21G
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1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.739 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.618 |
Highest value | HClO3 | Chloric Acid | 2.193 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.743 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.621 | 1 | 2 |
HOCl | hypochlorous acid | 1.796 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.685 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.789 | 1 | 2 |
1.789 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.678 | 1 | 2 |
1.678 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.668 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.794 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.799 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.812 | 1 | 3 |
1.812 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.629 | 1 | 3 |
1.629 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.791 | 1 | 2 |
HClO3 | Chloric Acid | 1.825 | 1 | 2 |
2.193 | 1 | 3 | ||
1.673 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.775 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.618 | 1 | 2 |
HClO4 | perchloric acid | 1.624 | 1 | 2 |
1.803 | 1 | 3 | ||
1.628 | 1 | 4 | ||
1.628 | 1 | 5 |