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/3-21G*
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12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.638 | 0.161 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.454 |
Highest value | HClO3 | Chloric Acid | 2.235 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.888 | 1 | 2 |
ClO | Monochlorine monoxide | 1.705 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.599 | 1 | 2 |
HOCl | hypochlorous acid | 1.774 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.657 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.697 | 1 | 2 |
1.697 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.572 | 1 | 2 |
1.572 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.502 | 1 | 2 |
1.502 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.587 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.770 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.785 | 1 | 3 |
HOClO | Chlorous acid | 1.838 | 1 | 2 |
1.616 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.773 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.792 | 1 | 3 |
1.792 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.485 | 1 | 3 |
1.485 | 1 | 4 | ||
ClO3- | chlorate anion | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
1.547 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.762 | 1 | 2 |
HClO3 | Chloric Acid | 1.767 | 1 | 2 |
2.235 | 1 | 3 | ||
1.511 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.748 | 1 | 2 |
ClO4- | perchlorate anion | 1.492 | 1 | 2 |
1.492 | 1 | 3 | ||
1.492 | 1 | 4 | ||
1.492 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.471 | 1 | 2 |
HClO4 | perchloric acid | 1.454 | 1 | 2 |
1.682 | 1 | 3 | ||
1.464 | 1 | 4 | ||
1.464 | 1 | 5 |