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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
LSDA/aug-cc-pVDZ
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.753 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CCl+ | carbon monochloride cation | 1.558 |
Highest value | CCl3- | Trichloromethyl anion | 1.886 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CCl | carbon monochloride | 1.660 | 1 | 2 |
CCl+ | carbon monochloride cation | 1.558 | 1 | 2 |
HCCl | Chloromethylene | 1.696 | 1 | 2 |
CH3Cl | Methyl chloride | 1.777 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.777 | 1 | 2 |
ClCN | chlorocyanogen | 1.629 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.862 | 1 | 2 |
1.862 | 1 | 3 | ||
CCl2 | dichloromethylene | 1.726 | 1 | 2 |
1.726 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.748 | 1 | 3 |
ClCO | carbonyl monochloride | 1.768 | 1 | 2 |
HCCCl | Chloroacetylene | 1.633 | 2 | 3 |
COHCl | Formyl chloride | 1.772 | 1 | 3 |
CHCl2 | dichloromethyl radical | 1.696 | 1 | 3 |
1.696 | 1 | 4 | ||
CH2FCl | fluorochloromethane | 1.771 | 1 | 3 |
CH2BrCl | Methane, bromochloro- | 1.761 | 1 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.864 | 2 | 3 |
CHClCH3 | 1-chloroethyl radical | 1.708 | 1 | 3 |
Cl2CS | Thiophosgene | 1.730 | 1 | 3 |
1.730 | 1 | 4 | ||
CCl3- | Trichloromethyl anion | 1.886 | 1 | 2 |
1.886 | 1 | 3 | ||
1.886 | 1 | 4 | ||
CCl3+ | Trichloromethyl cation | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
1.651 | 1 | 4 | ||
C2Cl2 | dichloroacetylene | 1.633 | 1 | 3 |
1.633 | 2 | 4 | ||
CDCl3 | trichloromethane-d | 1.765 | 1 | 3 |
1.765 | 1 | 4 | ||
1.765 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.760 | 1 | 4 |
1.760 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.759 | 1 | 3 |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.712 | 1 | 3 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.718 | 1 | 3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.715 | 1 | 4 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1.782 | 1 | 3 |
1.782 | 2 | 4 | ||
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1.784 | 1 | 3 |
CH3CHFCl | Ethane, 1-chloro-1-fluoro- | 1.791 | 1 | 5 |
CH2ClCH2OH | 2-Chloroethanol | 1.781 | 2 | 3 |
C3H5Cl | 1-chloro-1-propene(Z) | 1.732 | 1 | 4 |
C3H5Cl | 1-chloro-1-propene(E) | 1.728 | 1 | 4 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 1.769 | 2 | 3 |
CH3CHClCH3 | Propane, 2-chloro- | 1.811 | 1 | 2 |
CH2ClCH2CH3 | Propane, 1-chloro- | 1.797 | 1 | 4 |
CBr3Cl | tribromochloromethane | 1.758 | 1 | 2 |
CBr2Cl2 | dibromodichloromethane | 1.762 | 1 | 2 |
1.762 | 1 | 3 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.779 | 2 | 6 |
1.779 | 2 | 7 | ||
1.779 | 2 | 8 | ||
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 1.819 | 6 | 12 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 1.810 | 1 | 5 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 1.794 | 9 | 12 |
CH2CClCH2CH3 | 1-Butene, 2-chloro- | 1.747 | 10 | 11 |
CH3CClCHCH3 | 2-Butene, 2-chloro-, (Z)- | 1.751 | 2 | 7 |
CH3CClCHCH3 | 2-Butene, 2-chloro-, (E)- | 1.751 | 5 | 11 |
CHClCHCH2CH3 | (Z)-1-Chloro-1-butene | 1.730 | 8 | 9 |
CHClCHCH2CH3 | (E)-1-Chloro-1-butene | 1.729 | 4 | 5 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 1.831 | 1 | 2 |
CF2CCl2 | difluorodichloroethylene | 1.708 | 2 | 5 |
1.708 | 2 | 6 | ||
ClCOClCO | Oxalyl chloride | 1.749 | 1 | 5 |
1.749 | 2 | 6 | ||
CFClCFCl | cis-1,2-dichloro-1,2-difluoroethylene | 1.696 | 1 | 5 |
1.696 | 2 | 6 | ||
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 1.698 | 1 | 5 |
1.698 | 2 | 6 | ||
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 1.767 | 1 | 5 |
1.767 | 1 | 6 | ||
CHFClCHFCl | 1,2-dichloro-1,2-difluoroethane RR | 1.767 | 1 | 7 |
1.767 | 2 | 8 | ||
CHFClCHClF | ethane, 1,2-dichloro-1,2-difluoro- | 1.772 | 1 | 7 |
1.772 | 2 | 8 | ||
C4H3ClO | Furan, 2-chloro | 1.696 | 1 | 6 |
C3H5ClO2 | Carbonochloridic acid, ethyl ester | 1.789 | 10 | 11 |
C4H8Cl2 | Butane, 1,2-dichloro- | 1.791 | 4 | 14 |
1.808 | 6 | 7 | ||
C4H8Cl2 | Butane, 1,3-dichloro- | 1.813 | 5 | 7 |
1.787 | 11 | 14 | ||
C4H8Cl2 | Butane, 2,3-dichloro-, (r*,s*)- | 1.810 | 1 | 5 |
1.810 | 2 | 6 | ||
C4H9ClO | 1-Chloro-2-ethoxyethane | 1.782 | 1 | 2 |
C5H11Cl | Pentane, 1-chloro- | 1.793 | 1 | 2 |
C6H4Cl2 | 1,2-dichlorobenzene | 1.723 | 1 | 7 |
1.723 | 2 | 8 | ||
C6H4Cl2 | 1,4-dichlorobenzene | 1.732 | 1 | 7 |
1.732 | 2 | 8 | ||
C6H4Cl2 | 1,3-dichlorobenzene | 1.732 | 4 | 7 |
1.732 | 5 | 8 |