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*
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 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.597 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.426 |
Highest value | HClO3 | Chloric Acid | 2.208 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.870 | 1 | 2 |
ClO | Monochlorine monoxide | 1.673 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.504 | 1 | 2 |
HOCl | hypochlorous acid | 1.749 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.565 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.669 | 1 | 2 |
1.669 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.517 | 1 | 2 |
1.517 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.435 | 1 | 2 |
1.435 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.701 | 1 | 2 |
FClO | chlorosyl fluoride | 1.530 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.732 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.747 | 1 | 3 |
HOClO | Chlorous acid | 1.730 | 1 | 2 |
1.561 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.741 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.738 | 1 | 3 |
1.738 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.447 | 1 | 3 |
1.447 | 1 | 4 | ||
ClO3- | chlorate anion | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
1.514 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.726 | 1 | 2 |
HClO3 | Chloric Acid | 1.690 | 1 | 2 |
2.208 | 1 | 3 | ||
1.469 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.709 | 1 | 2 |
ClO4- | perchlorate anion | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
1.468 | 1 | 4 | ||
1.468 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.438 | 1 | 2 |
HClO4 | perchloric acid | 1.426 | 1 | 2 |
1.635 | 1 | 3 | ||
1.436 | 1 | 4 | ||
1.436 | 1 | 5 |