Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.500 | 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 | C2H2O2 | Ethanedial | -0.039 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 3.091 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H2O2 | Ethanedial | 1.132 | -0.039 |
CH3CH2CH2CH3 | Butane | 1.117 | -0.031 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.098 | -0.027 |
CH3CN | Acetonitrile | 1.104 | -0.022 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.101 | -0.022 |
CH3CH2CHO | Propanal | 1.103 | -0.022 |
CH2Cl | chloromethyl radical | 1.090 | -0.020 |
CH3CH2CHO | Propanal | 1.105 | -0.018 |
CH3CH2CHO | Propanal | 1.115 | -0.018 |
C2H4F2 | 1,2-difluoroethane | 1.099 | -0.017 |
CH2NH | Methanimine | 1.103 | -0.017 |
CH(CN)3 | tricyanomethane | 1.100 | -0.016 |
CH2CHCHO | Acrolein | 1.113 | -0.016 |
CH2CS | Thioketene | 1.090 | -0.016 |
CH3CHO | Acetaldehyde | 1.114 | -0.016 |
CH2CHF | Ethene, fluoro- | 1.087 | -0.015 |
H2CO | Formaldehyde | 1.111 | -0.015 |
CH3CH2CHO | Propanal | 1.096 | -0.014 |
CHF3 | Methane, trifluoro- | 1.091 | -0.013 |
CH2CHCHO | Acrolein | 1.089 | -0.013 |
CH3CCH | propyne | 1.096 | -0.013 |
CH2CO | Ketene | 1.083 | -0.012 |
CH2CHCH2CH3 | 1-Butene | 1.095 | -0.012 |
CH3CHFCH3 | 2-Fluoropropane | 1.093 | -0.012 |
C2H6O2S | Dimethyl sulfone | 1.091 | -0.012 |
CH3CHFCH3 | 2-Fluoropropane | 1.094 | -0.011 |
CH2CCH2 | allene | 1.087 | -0.011 |
CH3CHS | Thioacetaldehyde | 1.098 | -0.011 |
CH2CHCH2CH3 | 1-Butene | 1.090 | -0.011 |
CH3Cl | Methyl chloride | 1.090 | -0.011 |
HCOOH | Formic acid | 1.097 | -0.010 |
C3H8 | Propane | 1.096 | -0.010 |
C2H4F2 | 1,2-difluoroethane | 1.093 | -0.010 |
CH2Cl2 | Methylene chloride | 1.085 | -0.010 |
CH2 | Methylene | 1.085 | -0.010 |
CH3CHS | Thioacetaldehyde | 1.090 | -0.010 |
CH3SCH3 | Dimethyl sulfide | 1.091 | -0.009 |
CH2CHCHO | Acrolein | 1.084 | -0.009 |
CH3NO2 | Methane, nitro- | 1.088 | -0.009 |
C3H6 | Cyclopropane | 1.083 | -0.009 |
C2H4 | Ethylene | 1.086 | -0.009 |
C3H8 | Propane | 1.094 | -0.009 |
C2H4S | Thiirane | 1.083 | -0.009 |
C2H5Br | Ethyl bromide | 1.087 | -0.009 |
CH2CHF | Ethene, fluoro- | 1.082 | -0.008 |
C4H5N | Pyrrole | 1.076 | -0.008 |
CH3CHFCH3 | 2-Fluoropropane | 1.092 | -0.008 |
C2H5Br | Ethyl bromide | 1.093 | -0.008 |
C2H4O | Ethylene oxide | 1.084 | -0.008 |
CH2CHCHO | Acrolein | 1.081 | -0.008 |
C3H4 | cyclopropene | 1.088 | -0.007 |
C4H4Se | selenophene | 1.079 | -0.007 |
C2H3 | vinyl | 1.080 | -0.007 |
CH3CHS | Thioacetaldehyde | 1.089 | -0.007 |
H2CS | Thioformaldehyde | 1.087 | -0.006 |
CH3CH2SH | ethanethiol | 1.091 | -0.006 |
C2H6 | Ethane | 1.091 | -0.006 |
CH3CHO | Acetaldehyde | 1.086 | -0.006 |
CH3CHFCH3 | 2-Fluoropropane | 1.088 | -0.005 |
CH2Br2 | dibromomethane | 1.079 | -0.005 |
C2H5CN | ethyl cyanide | 1.087 | -0.005 |
C2H5CN | ethyl cyanide | 1.088 | -0.005 |
C3H8 | Propane | 1.089 | -0.005 |
C2H2 | Acetylene | 1.063 | -0.005 |
C3H4 | cyclopropene | 1.072 | -0.005 |
CH3CCH | propyne | 1.060 | -0.004 |
CH3 | Methyl radical | 1.079 | -0.004 |
CH3Br | methyl bromide | 1.082 | -0.004 |
CH2CHF | Ethene, fluoro- | 1.077 | -0.004 |
HCN | Hydrogen cyanide | 1.064 | -0.003 |
CH2F2 | Methane, difluoro- | 1.084 | -0.003 |
CH3NH2 | methyl amine | 1.093 | -0.003 |
C2H2+ | acetylene cation | 1.077 | -0.002 |
CH4 | Methane | 1.087 | -0.002 |
C2H3 | vinyl | 1.085 | -0.002 |
CH | Methylidyne | 1.120 | -0.002 |
C4H4Se | selenophene | 1.070 | -0.001 |
CH3CHF2 | Ethane, 1,1-difluoro- | 1.081 | -0.000 |
HCCF | Fluoroacetylene | 1.053 | 0.001 |
CH2NH | Methanimine | 1.081 | 0.001 |
C3H5 | Allyl radical | 1.069 | 0.009 |
HCNO | fulminic acid | 1.027 | 0.027 |
HCO | Formyl radical | 1.080 | 0.032 |
C4H10O | Methyl propyl ether | 1.099 | 0.292 |
C3H3NO | Isoxazole | 1.075 | 0.343 |
C4H6 | 1-Methylcyclopropene | 1.070 | 0.427 |
C4H6 | 1-Methylcyclopropene | 1.098 | 0.648 |
C4H6 | 1-Methylcyclopropene | 1.098 | 0.664 |
C4H6 | 1-Methylcyclopropene | 1.087 | 0.723 |
C4H6 | 1-Methylcyclopropene | 1.087 | 2.309 |
C4H6 | 1-Methylcyclopropene | 1.085 | 3.091 |