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

CCD/Def2TZVPP

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


Values greater than 5.50 are in the 5.50 bin. Values less than 1.00 are in the 1.00 bin.

histogram chart 500 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 line line line
histogram chart 400 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 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 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 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 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 histogram chart line line histogram chart line line line line line line line
1.00 1.50 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.121 0.287

  Species Name Bond Length (Å)
Lowest value HCCF Fluoroacetylene 1.060
Highest value CH3CH2CH2CH3 Butane 4.711

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH Methylidyne 1.119 1 2
CH2- methylene anion 1.125 1 2
    1.125 1 3
HCN Hydrogen cyanide 1.066 1 2
HCN+ hydrogen cyanide cation 1.091 1 2
HCO- formyl anion 1.223 1 2
HCO Formyl radical 1.117 1 2
HCO+ Formyl cation 1.093 1 2
HCCH- acetylene anion 1.101 1 3
    1.101 2 4
C2H2+ acetylene cation 1.078 1 3
    1.078 2 4
H2CC- vinylidene anion 1.103 1 3
    1.103 1 4
H2CO- formaldehyde anion 1.111 2 3
    1.111 2 4
H2CO Formaldehyde 1.100 2 3
    1.100 2 4
H2CO+ formaldehyde cation 1.105 2 3
    1.105 2 4
H2CS- thioformaldehyde anion 1.086 2 3
    1.086 2 4
H2CS Thioformaldehyde 1.085 2 3
    1.085 2 4
H2CSe Selenoformaldehyde 1.082 1 3
    1.082 1 4
CH2F fluoromethyl radical 1.077 1 3
    1.077 1 4
CH2F+ fluoromethyl cation 1.091 1 3
    1.091 1 4
CH2Cl+ chloromethyl cation 1.086 1 3
    1.086 1 4
CH2Cl chloromethyl radical 1.074 1 3
    1.074 1 4
CH2Br bromomethyl radical 1.074 1 3
    1.074 1 4
CH3Li methyl lithium 1.096 2 3
    1.096 2 4
    1.096 2 5
C2H3 vinyl 1.077 1 3
    1.087 2 4
    1.082 2 5
C2H3+ vinyl cation 1.277 1 2
    1.277 1 3
    1.077 2 4
    1.077 3 5
CH2NH Methanimine 1.090 1 3
    1.086 1 4
CH2NH+ Methanimine cation 1.097 1 3
    1.092 1 4
CHNH2 aminomethylene 1.105 1 3
CH3F+ methyl fluoride cation 1.084 1 3
    1.174 1 4
    1.174 1 5
CH3Cl Methyl chloride 1.084 1 3
    1.084 1 4
    1.084 1 5
CH3Cl+ Methyl chloride cation 1.100 1 3
    1.085 1 4
    1.085 1 5
CH3Br methyl bromide 1.083 1 3
    1.083 1 4
    1.083 1 5
CH3I methyl iodide 1.082 1 3
    1.082 1 4
    1.082 1 5
CH3OH+ Methyl alcohol cation 1.081 1 3
    1.101 1 4
    1.101 1 5
C2H5 Ethyl radical 1.096 1 3
    1.090 1 4
    1.090 1 5
    1.079 2 6
    1.079 2 7
CH3NH2 methyl amine 1.095 1 3
    1.089 1 4
    1.089 1 5
CH3NH3 methyl ammonium radical 1.085 1 3
    1.085 1 4
    1.085 1 5
HCCO ketenyl radical 1.072 2 4
CHF2 difluoromethyl radical 1.083 1 2
CHF2+ difluoromethyl cation 1.091 1 2
HCCF Fluoroacetylene 1.060 2 4
CHCl2+ dichloromethyl cation 1.086 1 2
CHFCl Chlorofluoromethyl radical 1.079 1 2
CHFCl+ Chlorofluoromethyl cation 1.089 1 2
CHBr2 dibromomethyl radical 1.076 1 2
HCOOH Formic acid 1.098 1 4
C2H2O Oxirene 1.068 2 4
    1.068 3 5
CH2CO Ketene 1.076 1 4
    1.076 1 5
CH2CS Thioketene 1.080 1 4
    1.080 1 5
CH2F2 Methane, difluoro- 1.087 1 2
    1.087 1 3
CH2Cl2 Methylene chloride 1.081 1 2
    1.081 1 3
CH2Br2 dibromomethane 1.080 1 2
    1.080 1 3
CH2BrCl Methane, bromochloro- 1.081 1 4
    1.081 1 5
CH2I2 Diiodomethane 1.080 1 4
    1.080 1 5
CH2FI fluoroiodomethane 1.083 1 4
    1.083 1 5
CH2BrI bromoiodomethane 1.080 1 4
    1.080 1 5
CH2ClI chloroiodomethane 1.081 1 4
    1.081 1 5
CH3CN- acetonitrile anion 1.091 1 4
    1.097 1 5
    1.097 1 6
CH3CN Acetonitrile 1.087 1 4
    1.087 1 5
    1.087 1 6
CHNCH2 2H-Azirine 1.078 2 4
    1.081 3 5
    1.081 3 6
HCNCH2+ 2H-Azirine cation 1.082 2 4
    1.080 3 5
    1.080 3 6
CHNHCH 1H-Azirine 1.070 2 5
    1.070 3 6
H2CCNH Ethenimine 1.078 1 4
    1.078 1 5
HCCNH2 Ethynamine 1.060 1 4
H2CNCH methyleneaminomethylene 1.078 1 4
    1.078 1 5
    1.091 3 6
HOCHNH hydroxymethylimine 1.091 1 4
CH2COH+ ketene, protonated 1.086 1 4
    1.086 1 5
CHSNH2 thioformamide 1.087 1 4
NHCHSH Methanimidothioic acid 1.090 2 5
CH2CHF Ethene, fluoro- 1.079 1 4
    1.079 2 5
    1.078 2 6
CH2FOH fluoromethanol 1.090 1 4
    1.085 1 5
CH3MgBr Methyl Magnesium Bromide 1.092 1 4
    1.092 1 5
    1.092 1 6
C2H3I Vinyl iodide 1.079 1 4
    1.080 2 5
    1.082 2 6
CH3CCH propyne 1.089 1 5
    1.089 1 6
    1.089 1 7
    1.062 3 4
CH2CCH2 allene 1.081 2 4
    1.081 2 5
    1.081 3 6
    1.081 3 7
C3H4 cyclopropene 1.085 1 6
    1.085 1 7
    1.073 2 4
    1.073 3 5
CH3CHO Acetaldehyde 1.104 1 4
    1.086 2 5
    1.091 2 6
    1.091 2 7
CH3CHO+ acetaldehyde cation 1.104 1 4
    1.084 2 5
    1.093 2 6
    1.093 2 7
C2H4O Ethylene oxide 1.082 2 4
    1.082 2 5
    1.082 3 6
    1.082 3 7
C2H4O+ ethylene oxide cation 1.084 2 4
    1.084 2 5
    1.084 3 6
    1.084 3 7
NH2CHOH+ Formamide, O-protonated 1.082 1 4
C2H4S Thiirane 1.080 2 4
    1.080 2 5
    1.080 3 6
    1.080 3 7
CH2CHSH Ethenethiol 1.081 1 4
    1.080 1 5
    1.082 2 6
CH3SSH Hydrogen methyl disulfide 1.086 1 5
    1.089 1 6
    1.086 1 7
HSCH2SH Methanedithiol 1.086 1 4
    1.086 1 5
CH3CHS Thioacetaldehyde 1.088 1 4
    1.086 2 5
    1.092 2 6
    1.092 2 7
NH2CH2OH aminomethanol 1.091 2 6
    1.086 2 7
C2H5Br Ethyl bromide 1.091 1 6
    1.088 1 7
    1.088 1 8
    1.085 2 4
    1.085 2 5
C2H5I Ethyl iodide 1.084 1 4
    1.084 1 5
    1.092 2 6
    1.088 2 7
    1.088 2 8
CH2CHCH3 Propene 1.089 1 7
    1.091 1 8
    1.091 1 9
    1.085 2 6
    1.082 3 4
    1.081 3 5
C2H6N+ aziridine, protonated 1.078 2 6
    1.078 2 7
    1.078 3 8
    1.078 3 9
CH3CH2SH ethanethiol 1.091 1 4
    1.090 1 5
    1.089 1 6
    1.088 2 7
    1.089 2 8
CH3SCH3 Dimethyl sulfide 1.087 2 4
    1.088 2 6
    1.088 2 7
    1.088 3 8
    1.088 3 9
    1.087 3 5
C3H7 n-Propyl radical 1.079 1 9
    1.080 1 10
    1.097 2 7
    1.093 2 8
    1.089 3 4
    1.090 3 5
    1.091 3 6
C3H8 Propane 1.092 1 4
    1.092 1 5
    1.090 2 6
    1.091 2 8
    1.091 2 9
    1.091 3 10
    1.091 3 11
    1.090 3 7
CHF3 Methane, trifluoro- 1.085 1 2
CHBrCl2 Methane, bromodichloro- 1.079 1 2
CHBrF2 Methane, bromodifluoro- 1.083 1 2
CHBr2F dibromofluoromethane 1.081 1 2
CHFClI fluorochloroiodomethane 1.081 1 2
H2CNCN cyanamide, methylene 1.082 1 5
    1.087 1 6
C2H2O2 Ethanedial 1.100 1 3
    1.100 2 4
C3H2O Propadienal 1.085 1 5
    1.083 1 6
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.078 1 5
    1.078 2 6
CH3NO2 Methane, nitro- 1.086 1 3
    1.083 1 4
    1.083 1 5
HOCH2CN cyanomethanol 1.091 1 4
    1.087 1 5
CH3NCO methylisocyante 1.085 1 5
    1.088 1 6
    1.088 1 7
CH2CHCHO Acrolein 1.104 1 5
    1.081 2 6
    1.080 3 7
    1.083 3 8
CH3CHF2 Ethane, 1,1-difluoro- 1.088 1 3
    1.088 2 6
    1.088 2 7
    1.088 2 8
C2H4F2 1,2-difluoroethane 1.090 1 5
    1.089 1 6
    1.090 2 7
    1.089 2 8
CH2BrCH2Br Ethane, 1,2-dibromo- 1.084 1 5
    1.084 1 6
    1.084 2 7
    1.084 2 8
CH2BrCH2Cl 1-bromo-2-chloroethane 1.084 1 5
    1.084 1 6
    1.085 2 7
    1.085 2 8
C2H5CN ethyl cyanide 1.088 1 5
    1.088 1 6
    1.088 1 7
    1.089 2 8
    1.089 2 9
CH3C(OH)=NH Ethaninidic acid 1.086 2 5
    1.089 2 6
    1.089 2 7
CH3CSNH2 Ethanethioamide 1.083 3 5
    1.091 3 6
    1.091 3 7
CH2FCH2OH 2-fluoroethanol 1.089 1 5
    1.093 1 6
    1.090 2 7
    1.089 2 8
CH2CHCH2F Allyl Fluoride 1.091 1 8
    1.091 1 9
    1.084 2 7
    1.080 3 5
    1.080 3 6
C4H6 1-Methylcyclopropene 1.508 1 2
    3.413 4 6
    1.823 5 6
    4.202 7 10
    1.772 8 10
    1.756 9 10
H2NCHCHNH2 diaminoethylene 1.084 1 5
    1.084 2 6
CH3CH2CHO Propanal 1.089 1 5
    1.088 1 6
    1.088 1 7
    1.094 2 8
    1.094 2 9
    1.104 3 10
CH3CHFCH3 2-Fluoropropane 1.091 1 3
    1.090 4 10
    1.088 4 8
    1.088 5 9
    1.090 5 11
    1.090 5 7
CH2FCH2CH3 1-Fluoropropane 1.089 1 5
    1.091 1 6
    1.091 2 7
    1.092 2 8
    1.089 3 9
    1.089 3 10
    1.091 3 11
CH2CHCH2CH3 1-Butene 1.090 1 6
    1.090 1 7
    1.091 1 8
    1.093 2 9
    1.091 2 10
    1.086 3 5
    1.083 4 11
    1.081 4 12
C3H7OH 1-Propanol 1.090 1 5
    1.091 1 6
    1.088 1 7
    1.091 2 8
    1.092 2 9
    1.095 3 10
    1.094 3 11
CH3CH2CH2CH3 Butane 1.093 1 5
    1.093 1 6
    1.093 2 7
    1.093 2 8
    1.091 3 11
    4.711 3 12
    1.090 3 9
    4.221 4 10
    1.091 4 13
    1.091 4 14
CHOOCHO diformyl ether 1.096 2 6
CHCl2CHO dichloroacetaldehyde 1.086 1 3
    1.101 2 7
CH2ClCCCl 1,3-dichloropropyne 1.086 3 6
    1.086 3 7
CHCl2CCH 3,3-dichloropropyne 1.062 1 6
    1.083 3 7
C2H2N2O Furazan 1.074 4 6
    1.074 5 7
C3H3NO Isoxazole 1.073 1 6
    1.076 2 7
    1.075 3 8
C3H3NS Thiazole 1.078 2 6
    1.075 3 7
    1.078 5 8
CHF2CH2F Ethane, 1,1,2-trifluoro 1.088 1 6
    1.088 1 7
    1.088 2 8
C5H4 pentatetraene 1.081 4 6
    1.081 4 7
    1.081 5 8
    1.081 5 9
C4H4Se selenophene 1.076 2 6
    1.076 3 7
    1.080 4 8
    1.080 5 9
C4H5N Pyrrole 1.075 3 7
    1.075 4 8
    1.075 5 9
    1.075 6 10
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.080 1 6
    1.078 1 7
    1.083 3 8
    1.080 4 9
    1.080 4 10
HCOOC2H5 Ethyl formate 1.089 1 6
    1.089 1 7
    1.089 1 8
    1.089 2 9
    1.089 2 10
    1.093 4 11
C2H6O2S Dimethyl sulfone 1.088 4 6
    1.086 4 8
    1.086 4 9
    1.086 5 10
    1.086 5 11
    1.088 5 7
CH2FCH2CH2F 1,3-difluoropropane 1.091 1 6
    1.091 1 7
    1.088 2 8
    1.089 2 9
    1.088 3 10
    1.089 3 11
CH3CCl2CH3 Propane, 2,2-dichloro- 1.087 4 6
    1.089 4 8
    1.089 4 9
    1.089 5 10
    1.089 5 11
    1.087 5 7
C5H8 Bicyclo[1.1.1]pentane 1.086 1 6
    1.089 2 8
    1.089 2 9
    1.089 3 10
    1.089 3 11
    1.089 4 12
    1.089 4 13
    1.086 5 7
C4H10O Methyl propyl ether 1.087 1 6
    1.095 1 7
    1.095 1 8
    1.098 3 9
    1.098 3 10
    1.091 4 11
    1.091 4 12
    1.091 5 13
    1.091 5 14
    1.089 5 15
C4H9SH 1-Butanethiol 1.088 2 7
    1.088 2 8
    1.093 3 9
    1.093 3 10
    1.093 4 11
    1.093 4 12
    1.090 5 13
    1.091 5 14
    1.091 5 15
C3H2O3 vinylene carbonate 1.071 5 7
    1.071 6 8
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.085 2 7
    1.085 2 8
C6H6 Prismane 1.077 1 7
    1.077 2 8
    1.077 3 9
    1.077 4 10
    1.077 5 11
    1.077 6 12
C6H6 Dewar Benzene 1.526 2 7
    1.526 2 8
    1.338 5 8
    1.080 5 9
    1.080 6 10
    1.338 6 7
C6H6 1,2,4,5-Hexatetraene 1.083 1 7
    1.083 2 8
    1.082 5 9
    1.082 5 10
    1.082 6 11
    1.082 6 12
C4H6O2 γ–Butyrolactone 1.085 2 7
    1.091 2 8
    1.089 3 9
    1.087 3 10
    1.086 4 11
    1.091 4 12
C3H6O3 1,3,5-Trioxane 1.083 1 7
    1.099 1 8
    1.083 2 9
    1.099 2 10
    1.083 3 11
    1.099 3 12
C5H10O 3-Pentanone 1.093 3 7
    1.093 3 8
    1.093 4 9
    1.093 4 10
    1.089 5 11
    1.088 5 12
    1.088 5 13
    1.089 6 14
    1.088 6 15
    1.088 6 16
CH(CN)3 tricyanomethane 1.092 1 2