Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/3-21G
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0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.756 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.614 |
Highest value | HClO3 | Chloric Acid | 2.168 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.962 | 1 | 2 |
ClO | Monochlorine monoxide | 1.719 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.614 | 1 | 2 |
HOCl | hypochlorous acid | 1.831 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.730 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.870 | 1 | 2 |
1.870 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.703 | 1 | 2 |
1.703 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.627 | 1 | 2 |
1.627 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.828 | 1 | 2 |
FClO | chlorosyl fluoride | 1.691 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.818 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.836 | 1 | 3 |
HOClO | Chlorous acid | 1.818 | 1 | 2 |
1.861 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.820 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.825 | 1 | 3 |
1.825 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.640 | 1 | 3 |
1.640 | 1 | 4 | ||
ClO3- | chlorate anion | 1.753 | 1 | 2 |
1.753 | 1 | 3 | ||
1.753 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.803 | 1 | 2 |
HClO3 | Chloric Acid | 1.805 | 1 | 2 |
2.168 | 1 | 3 | ||
1.734 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.783 | 1 | 2 |
ClO4- | perchlorate anion | 1.669 | 1 | 2 |
1.669 | 1 | 3 | ||
1.669 | 1 | 4 | ||
1.669 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.642 | 1 | 2 |
HClO4 | perchloric acid | 1.660 | 1 | 2 |
1.782 | 1 | 3 | ||
1.657 | 1 | 4 | ||
1.657 | 1 | 5 |