Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/STO-3G
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.831 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.674 |
Highest value | HClO3 | Chloric Acid | 2.303 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.748 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.674 | 1 | 2 |
HOCl | hypochlorous acid | 1.786 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.719 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.896 | 1 | 2 |
1.896 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.781 | 1 | 2 |
1.781 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.736 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.825 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.848 | 1 | 3 |
1.848 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.760 | 1 | 3 |
1.760 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.803 | 1 | 2 |
HClO3 | Chloric Acid | 2.014 | 1 | 2 |
2.303 | 1 | 3 | ||
1.774 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.759 | 1 | 2 |
HClO4 | perchloric acid | 1.785 | 1 | 2 |
2.052 | 1 | 3 | ||
1.787 | 1 | 4 | ||
1.787 | 1 | 5 |