Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVQZ
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.756 | 0.081 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CCl+ | carbon monochloride cation | 1.542 |
Highest value | CCl3- | Trichloromethyl anion | 1.911 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CCl | carbon monochloride | 1.659 | 1 | 2 |
CCl+ | carbon monochloride cation | 1.542 | 1 | 2 |
HCCl | Chloromethylene | 1.700 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.596 | 1 | 2 |
CH3Cl | Methyl chloride | 1.797 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.746 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.798 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.901 | 1 | 2 |
1.901 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.758 | 1 | 3 |
ClCO | carbonyl monochloride | 1.816 | 1 | 2 |
COHCl | Formyl chloride | 1.788 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.628 | 1 | 3 |
1.628 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.714 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.612 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.783 | 1 | 4 |
1.783 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.776 | 1 | 3 |
COFCl | Carbonic chloride fluoride | 1.740 | 1 | 3 |
Cl2CS | Thiophosgene | 1.740 | 1 | 3 |
1.740 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.725 | 1 | 3 |
1.725 | 1 | 4 | ||
CCl3- | Trichloromethyl anion | 1.911 | 1 | 2 |
1.911 | 1 | 3 | ||
1.911 | 1 | 4 | ||
CCl3+ | Trichloromethyl cation | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
1.653 | 1 | 4 | ||
CHCl3 | Chloroform | 1.778 | 1 | 3 |
1.778 | 1 | 4 | ||
1.778 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.773 | 1 | 4 |
1.773 | 1 | 5 | ||
CHClBr2 | Methane, dibromochloro- | 1.768 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.772 | 1 | 3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 1.813 | 1 | 4 |
CCl4 | Carbon tetrachloride | 1.782 | 1 | 2 |
1.782 | 1 | 3 | ||
1.782 | 1 | 4 | ||
1.782 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.777 | 1 | 4 |
1.777 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.772 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.775 | 1 | 3 |
CH2ClCCCl | 1,3-dichloropropyne | 1.638 | 1 | 4 |
1.823 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.805 | 3 | 4 |
1.805 | 3 | 5 |