Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.782 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.592 |
Highest value | ClO- | chlorine monoxide anion | 1.972 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.972 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.592 | 1 | 2 |
HOCl | hypochlorous acid | 1.868 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.689 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.860 | 1 | 2 |
1.860 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.671 | 1 | 2 |
1.671 | 1 | 3 | ||
ClOF | Chlorine hypofluorite | 1.877 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.896 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.871 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.910 | 1 | 3 |
1.910 | 2 | 4 | ||
ClO3- | chlorate anion | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
1.728 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.871 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.856 | 1 | 2 |
ClO4- | perchlorate anion | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
1.661 | 1 | 4 | ||
1.661 | 1 | 5 |