Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-311G*
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1.40 | 1.50 | 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 |
---|---|
1.617 | 0.191 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.433 |
Highest value | ClOO | chloroperoxy radical | 2.314 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.770 | 1 | 2 |
ClO | Monochlorine monoxide | 1.611 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.497 | 1 | 2 |
HOCl | hypochlorous acid | 1.719 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.592 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.719 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.726 | 1 | 2 |
1.726 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.621 | 1 | 2 |
1.621 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.314 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.808 | 1 | 2 |
FClO | chlorosyl fluoride | 1.515 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.706 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.719 | 1 | 3 |
HOClO | Chlorous acid | 1.751 | 1 | 2 |
1.536 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.726 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.831 | 1 | 3 |
1.831 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.454 | 1 | 3 |
1.454 | 1 | 4 | ||
ClO3- | chlorate anion | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
1.527 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.813 | 1 | 2 |
HClO3 | Chloric Acid | 1.757 | 1 | 2 |
2.222 | 1 | 3 | ||
1.472 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.437 | 2 | 3 |
1.437 | 2 | 4 | ||
1.437 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.701 | 1 | 2 |
ClO4- | perchlorate anion | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
1.486 | 1 | 4 | ||
1.486 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.433 | 1 | 2 |
HClO4 | perchloric acid | 1.438 | 1 | 2 |
1.697 | 1 | 3 | ||
1.450 | 1 | 4 | ||
1.450 | 1 | 5 |