![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
![]() |
10 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
8 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
6 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
4 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
2 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
-0.080 | -0.060 | -0.040 | -0.020 | 0.000 | 0.020 | 0.040 | 0.060 | 0.080 | 0.100 | 0.120 | 0.140 | 0.160 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2Cl | chloromethyl radical | -0.067 |
Most positive difference | CF3Cl | Methane, chlorotrifluoro- | 0.070 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2Cl | chloromethyl radical | 1.691 | -0.067 |
CH2ClI | chloroiodomethane | 1.774 | -0.057 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.742 | -0.043 |
CH2BrCl | Methane, bromochloro- | 1.755 | -0.037 |
C2H3Cl | Ethene, chloro- | 1.726 | -0.036 |
CCl4 | Carbon tetrachloride | 1.767 | -0.020 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.799 | -0.020 |
CH2ClCH2CH3 | Propane, 1-chloro- | 1.796 | -0.018 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1.790 | -0.013 |
CH2ClCHO | chloroacetaldehyde | 1.782 | -0.011 |
CHCl3 | Chloroform | 1.762 | -0.009 |
CH2Cl2 | Methylene chloride | 1.767 | -0.009 |
CH3CH2Cl | Ethyl chloride | 1.789 | -0.006 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 1.776 | -0.004 |
CCl2O | Phosgene | 1.737 | 0.001 |
CHFClBr | fluorochlorobromomethane | 1.745 | 0.008 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.736 | 0.040 |
CF3Cl | Methane, chlorotrifluoro- | 1.752 | 0.070 |