Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/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 |
---|---|
1.656 | 0.168 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.473 |
Highest value | HClO3 | Chloric Acid | 2.295 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.850 | 1 | 2 |
ClO | Monochlorine monoxide | 1.675 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.560 | 1 | 2 |
HOCl | hypochlorous acid | 1.779 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.658 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.780 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.672 | 1 | 2 |
1.672 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.567 | 1 | 2 |
1.567 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.492 | 1 | 2 |
1.492 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.853 | 1 | 2 |
FClO | chlorosyl fluoride | 1.573 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.768 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.799 | 1 | 3 |
HOClO | Chlorous acid | 1.827 | 1 | 2 |
1.591 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.788 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.867 | 1 | 3 |
1.867 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.501 | 1 | 3 |
1.501 | 1 | 4 | ||
ClO3- | chlorate anion | 1.561 | 1 | 2 |
1.561 | 1 | 3 | ||
1.561 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.768 | 1 | 2 |
HClO3 | Chloric Acid | 1.822 | 1 | 2 |
2.295 | 1 | 3 | ||
1.515 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.738 | 1 | 2 |
ClO4- | perchlorate anion | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
1.511 | 1 | 4 | ||
1.511 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.484 | 1 | 2 |
HClO4 | perchloric acid | 1.473 | 1 | 2 |
1.737 | 1 | 3 | ||
1.484 | 1 | 4 | ||
1.484 | 1 | 5 |