Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-311G*
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.611 | 0.154 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.433 |
Highest value | HClO3 | Chloric Acid | 2.194 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.793 | 1 | 2 |
ClO | Monochlorine monoxide | 1.632 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.524 | 1 | 2 |
HOCl | hypochlorous acid | 1.724 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.604 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.724 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.730 | 1 | 2 |
1.730 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.812 | 1 | 2 |
FClO | chlorosyl fluoride | 1.526 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.716 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.726 | 1 | 3 |
HOClO | Chlorous acid | 1.750 | 1 | 2 |
1.552 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.724 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.771 | 1 | 3 |
1.771 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.453 | 1 | 3 |
1.453 | 1 | 4 | ||
ClO3- | chlorate anion | 1.525 | 1 | 2 |
1.525 | 1 | 3 | ||
1.525 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.741 | 1 | 2 |
HClO3 | Chloric Acid | 1.728 | 1 | 2 |
2.194 | 1 | 3 | ||
1.476 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.713 | 1 | 2 |
ClO4- | perchlorate anion | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
1.480 | 1 | 4 | ||
1.480 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.434 | 1 | 2 |
HClO4 | perchloric acid | 1.433 | 1 | 2 |
1.671 | 1 | 3 | ||
1.445 | 1 | 4 | ||
1.445 | 1 | 5 |