return to home page 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

Compare Calculated Bonds for C-H

17 01 10 14 40

MP2/daug-cc-pVDZ

Histogram of Bond lengths (in Å) vs number of species


Values greater than 5.00 are in the 5.00 bin. Values less than 1.00 are in the 1.00 bin.

histogram chart 400 line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 350 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 300 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 250 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 200 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 150 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 100 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 50 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line histogram chart line line line line
1.00 1.50 2.00 2.50 3.00 3.50 4.00 4.50 5.00
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.124 0.216

  Species Name Bond Length (Å)
Lowest value HCNO fulminic acid 1.069
Highest value C4H6 1-Methylcyclopropene 4.252

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH Methylidyne 1.130 1 2
CH2- methylene anion 1.131 1 2
    1.131 1 3
CH3- methyl anion 1.108 1 2
    1.108 1 3
    1.108 1 4
CH3 Methyl radical 1.087 1 2
    1.087 1 3
    1.087 1 4
CH4 Methane 1.098 1 2
    1.098 1 3
    1.098 1 4
    1.098 1 5
C2H- Ethynyl anion 1.083 1 3
HCN Hydrogen cyanide 1.077 1 2
HCO Formyl radical 1.130 1 2
HCO+ Formyl cation 1.102 1 2
C2H2 Acetylene 1.074 1 3
    1.074 2 4
C2H2+ acetylene cation 1.089 1 3
    1.089 2 4
H2CO Formaldehyde 1.111 2 3
    1.111 2 4
H2CO+ formaldehyde cation 1.117 2 3
    1.117 2 4
H2CS Thioformaldehyde 1.098 2 3
    1.098 2 4
H2CSe Selenoformaldehyde 1.096 1 3
    1.096 1 4
CH2F+ fluoromethyl cation 1.101 1 3
    1.101 1 4
CH2Cl+ chloromethyl cation 1.098 1 3
    1.098 1 4
CH2Cl chloromethyl radical 1.086 1 3
    1.086 1 4
CH2Br bromomethyl radical 1.086 1 3
    1.086 1 4
CH3Li methyl lithium 1.108 2 3
    1.108 2 4
    1.108 2 5
C2H3+ vinyl cation 1.293 1 2
    1.293 1 3
    1.088 2 4
    1.088 3 5
CH2NH Methanimine 1.101 1 3
    1.097 1 4
CH2NH+ Methanimine cation 1.109 1 3
    1.103 1 4
CHNH2 aminomethylene 1.117 1 3
CH3F Methyl fluoride 1.098 1 3
    1.098 1 4
    1.098 1 5
CH3F+ methyl fluoride cation 1.094 1 3
    1.180 1 4
    1.180 1 5
CH3Cl Methyl chloride 1.096 1 3
    1.096 1 4
    1.096 1 5
CH3Cl+ Methyl chloride cation 1.116 1 3
    1.097 1 4
    1.097 1 5
CH3Br methyl bromide 1.096 1 3
    1.096 1 4
    1.096 1 5
C2H4 Ethylene 1.092 1 3
    1.092 1 4
    1.092 2 5
    1.092 2 6
CH3OH+ Methyl alcohol cation 1.091 1 3
    1.119 1 4
    1.119 1 5
CH3SH Methanethiol 1.099 1 4
    1.097 1 5
    1.097 1 6
CH3NH2 methyl amine 1.105 1 3
    1.100 1 4
    1.100 1 5
C2H6 Ethane 1.101 1 3
    1.101 1 4
    1.101 1 5
    1.101 2 6
    1.101 2 7
    1.101 2 8
HCNO fulminic acid 1.069 3 4
HCCO ketenyl radical 1.090 2 4
CHF2 difluoromethyl radical 1.096 1 2
CHF2+ difluoromethyl cation 1.101 1 2
HCCF Fluoroacetylene 1.071 2 4
CHCl2+ dichloromethyl cation 1.099 1 2
CHFCl Chlorofluoromethyl radical 1.093 1 2
CHFCl+ Chlorofluoromethyl cation 1.101 1 2
HCOOH Formic acid 1.103 1 4
C2H2O Oxirene 1.080 2 4
    1.080 3 5
CH2CO Ketene 1.087 1 4
    1.087 1 5
CH2CS Thioketene 1.092 1 4
    1.092 1 5
CH2F2 Methane, difluoro- 1.097 1 2
    1.097 1 3
CH2Cl2 Methylene chloride 1.094 1 2
    1.094 1 3
CH2Br2 dibromomethane 1.094 1 2
    1.094 1 3
CH2BrCl Methane, bromochloro- 1.094 1 4
    1.094 1 5
CH3CN- acetonitrile anion 1.099 1 4
    1.099 1 5
    1.099 1 6
CH3CN Acetonitrile 1.098 1 4
    1.098 1 5
    1.098 1 6
HCNCH2+ 2H-Azirine cation 1.093 2 4
    1.092 3 5
    1.092 3 6
NHCHSH Methanimidothioic acid 1.102 2 5
CH2CHF Ethene, fluoro- 1.091 1 4
    1.090 2 5
    1.089 2 6
CH2FOH fluoromethanol 1.100 1 4
    1.096 1 5
CH3MgBr Methyl Magnesium Bromide 1.104 1 4
    1.104 1 5
    1.104 1 6
CH3CCH propyne 1.100 1 5
    1.100 1 6
    1.100 1 7
    1.073 3 4
CH2CCH2 allene 1.093 2 4
    1.093 2 5
    1.093 3 6
    1.093 3 7
C3H4 cyclopropene 1.097 1 6
    1.097 1 7
    1.085 2 4
    1.085 3 5
CH3CHO Acetaldehyde 1.116 1 4
    1.097 2 5
    1.102 2 6
    1.102 2 7
CH3CHO+ acetaldehyde cation 1.117 1 4
    1.095 2 5
    1.104 2 6
    1.104 2 7
C2H4O Ethylene oxide 1.093 2 4
    1.093 2 5
    1.093 3 6
    1.093 3 7
C2H4O+ ethylene oxide cation 1.096 2 4
    1.096 2 5
    1.096 3 6
    1.096 3 7
NH2CHOH+ Formamide, O-protonated 1.093 1 4
C2H4S Thiirane 1.092 2 4
    1.092 2 5
    1.092 3 6
    1.092 3 7
CH3SSH Hydrogen methyl disulfide 1.098 1 5
    1.102 1 6
    1.099 1 7
HSCH2SH Methanedithiol 1.099 1 4
    1.099 1 5
CH3CHS Thioacetaldehyde 1.102 1 4
    1.098 2 5
    1.104 2 6
    1.104 2 7
C2H5Br Ethyl bromide 1.103 1 6
    1.099 1 7
    1.099 1 8
    1.097 2 4
    1.097 2 5
C3H6 Cyclopropane 1.090 1 7
    1.090 1 4
    1.090 2 5
    1.090 2 8
    1.090 3 9
    1.090 3 6
CH2CHCH3 Propene 1.100 1 7
    1.102 1 8
    1.102 1 9
    1.096 2 6
    1.094 3 4
    1.092 3 5
CH3CH2OH Ethanol 1.101 1 5
    1.100 1 6
    1.100 1 7
    1.105 2 8
    1.105 2 9
CH3OCH3 Dimethyl ether 1.098 2 4
    1.106 2 6
    1.106 2 7
    1.106 3 8
    1.106 3 9
    1.098 3 5
CH3CH2SH ethanethiol 1.102 1 4
    1.101 1 5
    1.100 1 6
    1.100 2 7
    1.101 2 8
CH3SCH3 Dimethyl sulfide 1.099 2 4
    1.101 2 6
    1.101 2 7
    1.101 3 8
    1.101 3 9
    1.099 3 5
C3H7 n-Propyl radical 1.090 1 9
    1.091 1 10
    1.109 2 7
    1.104 2 8
    1.101 3 4
    1.101 3 5
    1.101 3 6
C3H8 Propane 1.103 1 4
    1.103 1 5
    1.101 2 6
    1.102 2 8
    1.102 2 9
    1.102 3 10
    1.102 3 11
    1.101 3 7
CHF3 Methane, trifluoro- 1.095 1 2
CHBrCl2 Methane, bromodichloro- 1.094 1 2
CHFClBr fluorochlorobromomethane 1.095 1 5
CHBrF2 Methane, bromodifluoro- 1.096 1 2
CHBr2F dibromofluoromethane 1.095 1 2
H2CNCN cyanamide, methylene 1.093 1 5
    1.099 1 6
C2H2O2 Ethanedial 1.112 1 3
    1.112 2 4
C3H2O Propadienal 1.097 1 5
    1.095 1 6
CH3NCO methylisocyante 1.096 1 5
    1.099 1 6
    1.099 1 7
CH2CHCHO Acrolein 1.117 1 5
    1.093 2 6
    1.092 3 7
    1.094 3 8
CH3CHF2 Ethane, 1,1-difluoro- 1.099 1 3
    1.098 2 6
    1.099 2 7
    1.099 2 8
C2H4F2 1,2-difluoroethane 1.102 1 5
    1.100 1 6
    1.102 2 7
    1.100 2 8
C2H5CN ethyl cyanide 1.099 1 5
    1.099 1 6
    1.099 1 7
    1.101 2 8
    1.101 2 9
CH3C(OH)=NH Ethaninidic acid 1.097 2 5
    1.100 2 6
    1.100 2 7
CH3CSNH2 Ethanethioamide 1.095 3 5
    1.103 3 6
    1.103 3 7
CH2CHCH2F Allyl Fluoride 1.101 1 8
    1.100 1 9
    1.095 2 7
    1.092 3 5
    1.094 3 6
C4H6 1-Methylcyclopropene 1.524 1 2
    3.444 4 6
    1.845 5 6
    4.252 7 10
    1.792 8 10
    1.776 9 10
H2NCHCHNH2 diaminoethylene 1.096 1 5
    1.096 2 6
CH3COCH3 Acetone 1.097 3 5
    1.102 3 7
    1.102 3 8
    1.102 4 9
    1.102 4 10
    1.097 4 6
CH3CH2CHO Propanal 1.099 1 5
    1.099 1 6
    1.099 1 7
    1.106 2 8
    1.106 2 9
    1.117 3 10
CH3SOCH3 Dimethyl sulfoxide 1.101 3 5
    1.100 3 9
    1.098 3 7
    1.098 4 8
    1.100 4 10
    1.101 4 6
CH2FCH2CH3 1-Fluoropropane 1.100 1 5
    1.102 1 6
    1.102 2 7
    1.104 2 8
    1.100 3 9
    1.099 3 10
    1.102 3 11
CH3CHClCH3 Propane, 2-chloro- 1.100 2 5
    1.102 3 6
    1.099 3 8
    1.101 3 10
    1.101 4 11
    1.099 4 9
    1.102 4 7
C3H7OH 1-Propanol 1.101 1 5
    1.102 1 6
    1.099 1 7
    1.103 2 8
    1.103 2 9
    1.106 3 10
    1.104 3 11
CHOOCHO diformyl ether 1.106 2 6
C2H2N2O Furazan 1.086 4 6
    1.086 5 7
C3H3NO Isoxazole 1.086 1 6
    1.088 2 7
    1.086 3 8
C3H3NS Thiazole 1.090 2 6
    1.089 3 7
    1.090 5 8
CHF2CH2F Ethane, 1,1,2-trifluoro 1.099 1 6
    1.099 1 7
    1.098 2 8
C5H4 pentatetraene 1.094 4 6
    1.094 4 7
    1.094 5 8
    1.094 5 9
C4H4Se selenophene 1.090 2 6
    1.090 3 7
    1.092 4 8
    1.092 5 9
C3H2O3 vinylene carbonate 1.083 5 7
    1.083 6 8
C6H6 Benzene 1.093 1 7
    1.093 2 8
    1.093 3 9
    1.093 4 10
    1.093 5 11
    1.093 6 12
C6H6 Prismane 1.090 1 7
    1.090 2 8
    1.090 3 9
    1.090 4 10
    1.090 5 11
    1.090 6 12
C6H6 Dewar Benzene 1.533 2 7
    1.533 2 8
    1.363 5 8
    1.093 5 9
    1.093 6 10
    1.363 6 7
C4H8O2 Ethyl acetate 1.095 1 7
    1.099 1 8
    1.099 1 9
    1.100 5 10
    1.100 5 11
    1.100 6 12
    1.099 6 13
    1.099 6 14
C5H4O2 furfural 1.086 2 8
    1.088 3 9
    1.088 5 10
    1.113 6 11
C6H5CHO benzaldehyde 1.093 2 10
    1.093 3 11
    1.093 4 12
    1.093 5 13
    1.095 6 14
    1.116 7 9
C8H8 cubane 1.097 1 9
    1.097 2 10
    1.097 3 11
    1.097 4 12
    1.097 5 13
    1.097 6 14
    1.097 7 15
    1.097 8 16