Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVTZ
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1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.727 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.597 |
Highest value | CH2CH2Cl | 2-chloroethyl radical | 1.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.597 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.763 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.746 | 1 | 3 |
ClCO | carbonyl monochloride | 1.802 | 1 | 2 |
HCCCl | Chloroacetylene | 1.643 | 2 | 3 |
CHCl2 | dichloromethyl radical | 1.703 | 1 | 3 |
1.703 | 1 | 4 | ||
CHCl2+ | dichloromethyl cation | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.707 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.608 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.770 | 1 | 4 |
1.770 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.767 | 1 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.835 | 2 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.716 | 1 | 3 |
1.716 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.763 | 1 | 4 |
1.763 | 1 | 5 | ||
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1.785 | 1 | 3 |
CF2Cl2 | difluorodichloromethane | 1.758 | 1 | 4 |
1.758 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.753 | 1 | 2 |
CBrCl2F | bromodichlorofluoromethane | 1.761 | 1 | 4 |
1.761 | 1 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.783 | 3 | 4 |
1.783 | 3 | 5 | ||
CF2CCl2 | difluorodichloroethylene | 1.714 | 2 | 5 |
1.714 | 2 | 6 | ||
CFClCFCl | cis-1,2-dichloro-1,2-difluoroethylene | 1.699 | 1 | 5 |
1.699 | 2 | 6 | ||
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 1.701 | 1 | 5 |
1.701 | 2 | 6 |