Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/STO-3G
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 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.950 | 0.245 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.696 |
Highest value | ClOF3 | Chlorine trifluoride oxide | 2.728 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.930 | 1 | 2 |
ClO | Monochlorine monoxide | 1.774 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.819 | 1 | 2 |
HOCl | hypochlorous acid | 1.738 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.757 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.737 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.743 | 1 | 2 |
1.743 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.962 | 1 | 2 |
1.962 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.783 | 1 | 2 |
1.783 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.696 | 1 | 2 |
1.696 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.777 | 1 | 2 |
FClO | chlorosyl fluoride | 2.248 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.753 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.749 | 1 | 3 |
HOClO | Chlorous acid | 1.751 | 1 | 2 |
2.084 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.747 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.754 | 1 | 3 |
1.754 | 2 | 4 | ||
ClO3- | chlorate anion | 1.996 | 1 | 2 |
1.996 | 1 | 3 | ||
1.996 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.744 | 1 | 2 |
HClO3 | Chloric Acid | 1.747 | 1 | 2 |
2.151 | 1 | 3 | ||
2.216 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.358 | 2 | 3 |
2.358 | 2 | 4 | ||
2.358 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.732 | 1 | 2 |
ClO4- | perchlorate anion | 2.031 | 1 | 2 |
2.031 | 1 | 3 | ||
2.031 | 1 | 4 | ||
2.031 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 2.728 | 1 | 2 |
HClO4 | perchloric acid | 2.350 | 1 | 2 |
1.750 | 1 | 3 | ||
2.254 | 1 | 4 | ||
2.254 | 1 | 5 |