Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/6-31G*
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 |
---|---|
1.653 | 0.163 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.452 |
Highest value | HClO3 | Chloric Acid | 2.190 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.772 | 1 | 2 |
ClO | Monochlorine monoxide | 1.630 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.718 | 1 | 2 |
HOCl | hypochlorous acid | 1.733 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.604 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.627 | 1 | 2 |
1.627 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.528 | 1 | 2 |
1.528 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.535 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.717 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.735 | 1 | 3 |
HOClO | Chlorous acid | 1.776 | 1 | 2 |
1.553 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.734 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.877 | 1 | 3 |
1.877 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.470 | 1 | 3 |
1.470 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.742 | 1 | 2 |
HClO3 | Chloric Acid | 1.751 | 1 | 2 |
2.190 | 1 | 3 | ||
1.491 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.718 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.454 | 1 | 2 |
HClO4 | perchloric acid | 1.452 | 1 | 2 |
1.694 | 1 | 3 | ||
1.463 | 1 | 4 | ||
1.463 | 1 | 5 |