Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.050 | 0.000 | 0.050 | 0.100 | 0.150 | 0.200 | 0.250 | 0.300 | 0.350 | 0.400 | 0.450 | 0.500 | 0.550 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -0.031 |
Most positive difference | C3H3NO | Isoxazole | 0.350 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H2O2 | Ethanedial | 1.132 | -0.031 |
CH3CN | Acetonitrile | 1.104 | -0.016 |
CH2NH | Methanimine | 1.103 | -0.012 |
H2CO | Formaldehyde | 1.111 | -0.010 |
CH3CHO | Acetaldehyde | 1.114 | -0.009 |
CH2CHF | Ethene, fluoro- | 1.087 | -0.009 |
CH2CHCHO | Acrolein | 1.113 | -0.008 |
CH3CCH | propyne | 1.096 | -0.007 |
CH2CO | Ketene | 1.083 | -0.006 |
CH2CHCHO | Acrolein | 1.089 | -0.005 |
CH3Cl | Methyl chloride | 1.090 | -0.005 |
CH2CCH2 | allene | 1.087 | -0.005 |
CH3CHS | Thioacetaldehyde | 1.098 | -0.005 |
C2H4F2 | 1,2-difluoroethane | 1.094 | -0.005 |
CHF3 | Methane, trifluoro- | 1.091 | -0.005 |
C2H4 | Ethylene | 1.086 | -0.004 |
CH3CHS | Thioacetaldehyde | 1.090 | -0.003 |
CH2Cl2 | Methylene chloride | 1.085 | -0.003 |
CH3SCH3 | Dimethyl sulfide | 1.091 | -0.003 |
CH2CHCHO | Acrolein | 1.084 | -0.002 |
C3H4 | cyclopropene | 1.088 | -0.002 |
CH2CHF | Ethene, fluoro- | 1.082 | -0.002 |
C2H4O | Ethylene oxide | 1.084 | -0.001 |
H2CS | Thioformaldehyde | 1.087 | -0.001 |
CH | Methylidyne | 1.120 | -0.001 |
C2H6 | Ethane | 1.091 | -0.000 |
CH2CHCHO | Acrolein | 1.081 | -0.000 |
CH3CHS | Thioacetaldehyde | 1.089 | 0.000 |
CH3CHO | Acetaldehyde | 1.086 | 0.001 |
C2H2+ | acetylene cation | 1.077 | 0.001 |
CH4 | Methane | 1.087 | 0.001 |
HCN | Hydrogen cyanide | 1.064 | 0.001 |
CH3Br | methyl bromide | 1.082 | 0.001 |
C3H4 | cyclopropene | 1.072 | 0.002 |
CH2Br2 | dibromomethane | 1.079 | 0.002 |
CH3F | Methyl fluoride | 1.087 | 0.002 |
CH3CCH | propyne | 1.060 | 0.002 |
CH3NH2 | methyl amine | 1.093 | 0.002 |
CH2CHF | Ethene, fluoro- | 1.077 | 0.003 |
CH2F2 | Methane, difluoro- | 1.084 | 0.004 |
CH2NH | Methanimine | 1.081 | 0.006 |
HCCF | Fluoroacetylene | 1.053 | 0.007 |
HCO | Formyl radical | 1.080 | 0.037 |
C3H3NO | Isoxazole | 1.075 | 0.350 |