Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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40 | ||||||||||||||||||||||||||||||||||||||||
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-0.500 | 0.000 | 0.500 | 1.000 | 1.500 | 2.000 | 2.500 | 3.000 | 3.500 | 4.000 | 4.500 | 5.000 | 5.500 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3CN | Acetonitrile | -0.005 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 3.160 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3CN | Acetonitrile | 1.104 | -0.005 |
CH3CH2CHO | Propanal | 1.103 | -0.003 |
CH2NH | Methanimine | 1.103 | -0.002 |
H2CO | Formaldehyde | 1.111 | -0.000 |
CH3CH2CHO | Propanal | 1.115 | 0.000 |
CH3F | Methyl fluoride | 1.087 | 0.000 |
CH3CH2CHO | Propanal | 1.105 | 0.001 |
CH2CS | Thioketene | 1.090 | 0.001 |
CH3CHO | Acetaldehyde | 1.114 | 0.001 |
C2H4F2 | 1,2-difluoroethane | 1.099 | 0.001 |
CH3CCH | propyne | 1.096 | 0.004 |
CH3CH2CHO | Propanal | 1.096 | 0.004 |
CH2CO | Ketene | 1.083 | 0.004 |
CH3Cl | Methyl chloride | 1.090 | 0.006 |
CH3CHS | Thioacetaldehyde | 1.098 | 0.006 |
CH3CH2SH | ethanethiol | 1.095 | 0.006 |
C2H4 | Ethylene | 1.086 | 0.007 |
CH2Cl2 | Methylene chloride | 1.085 | 0.008 |
C2H4S | Thiirane | 1.083 | 0.008 |
CH3CHS | Thioacetaldehyde | 1.090 | 0.008 |
CH3SCH3 | Dimethyl sulfide | 1.091 | 0.008 |
CH3CH2SH | ethanethiol | 1.090 | 0.009 |
C2H4O | Ethylene oxide | 1.084 | 0.009 |
C2H4F2 | 1,2-difluoroethane | 1.093 | 0.009 |
CH3CH2SH | ethanethiol | 1.092 | 0.009 |
C3H4 | cyclopropene | 1.088 | 0.010 |
H2CS | Thioformaldehyde | 1.087 | 0.010 |
CH3CHS | Thioacetaldehyde | 1.089 | 0.010 |
C2H6 | Ethane | 1.091 | 0.011 |
C4H4Se | selenophene | 1.079 | 0.011 |
CH3CHO | Acetaldehyde | 1.086 | 0.012 |
C3H4 | cyclopropene | 1.072 | 0.012 |
HCN | Hydrogen cyanide | 1.064 | 0.012 |
CH3CCH | propyne | 1.060 | 0.013 |
CH4 | Methane | 1.087 | 0.013 |
C2H2+ | acetylene cation | 1.077 | 0.013 |
CH3Br | methyl bromide | 1.082 | 0.013 |
CH2Br2 | dibromomethane | 1.079 | 0.013 |
CH2NH | Methanimine | 1.081 | 0.016 |
C4H4Se | selenophene | 1.070 | 0.017 |
C3H3NO | Isoxazole | 1.075 | 0.364 |
C4H6 | 1-Methylcyclopropene | 1.070 | 0.454 |
C4H6 | 1-Methylcyclopropene | 1.098 | 0.679 |
C4H6 | 1-Methylcyclopropene | 1.098 | 0.694 |
C4H6 | 1-Methylcyclopropene | 1.087 | 0.755 |
C4H6 | 1-Methylcyclopropene | 1.087 | 2.365 |
C4H6 | 1-Methylcyclopropene | 1.085 | 3.160 |