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Compare Calculated Bonds for H-C

17 01 10 14 40

MP4/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.

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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 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 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 line line line
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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
1.117 0.289

  Species Name Bond Length (Å)
Lowest value HCCNH2 Ethynamine 1.062
Highest value CH3CH2CH2CH3 Butane 4.717

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.072 1 3
HCN Hydrogen cyanide 1.068 1 2
HCN+ hydrogen cyanide cation 1.092 1 2
HCO- formyl anion 1.247 1 2
C2H2+ acetylene cation 1.315 1 3
    1.315 2 4
H2CO- formaldehyde anion 1.105 2 3
    1.105 2 4
H2CO+ formaldehyde cation 1.110 2 3
    1.110 2 4
H2CS- thioformaldehyde anion 1.088 2 3
    1.088 2 4
H2CS Thioformaldehyde 1.088 2 3
    1.088 2 4
CH2F fluoromethyl radical 1.079 1 3
    1.079 1 4
CH2F+ fluoromethyl cation 1.093 1 3
    1.093 1 4
CH2Cl+ chloromethyl cation 1.088 1 3
    1.088 1 4
CH2Cl chloromethyl radical 1.075 1 3
    1.075 1 4
CH2Br bromomethyl radical 1.075 1 3
    1.075 1 4
CH3Li methyl lithium 1.098 2 3
    1.098 2 4
    1.098 2 5
C2H3 vinyl 1.079 1 3
    1.090 2 4
    1.084 2 5
C2H3+ vinyl cation 1.283 1 2
    1.283 1 3
    1.078 2 4
    1.078 3 5
CHNH2 aminomethylene 1.108 1 3
CH3F+ methyl fluoride cation 1.085 1 3
    1.174 1 4
    1.174 1 5
CH3Cl Methyl chloride 1.086 1 3
    1.086 1 4
    1.086 1 5
CH3Br methyl bromide 1.085 1 3
    1.085 1 4
    1.085 1 5
CH3I methyl iodide 1.085 1 3
    1.085 1 4
    1.085 1 5
HCCO ketenyl radical 1.078 2 4
CHF2+ difluoromethyl cation 1.093 1 2
CHCl2+ dichloromethyl cation 1.089 1 2
CHFCl Chlorofluoromethyl radical 1.082 1 2
CHFCl+ Chlorofluoromethyl cation 1.091 1 2
CHBr2 dibromomethyl radical 1.079 1 2
HCOOH Formic acid 1.102 1 4
C2H2O Oxirene 1.070 2 4
    1.070 3 5
CH2CO Ketene 1.078 1 4
    1.078 1 5
CH2CS Thioketene 1.082 1 4
    1.082 1 5
CH2Cl2 Methylene chloride 1.084 1 2
    1.084 1 3
CH2Br2 dibromomethane 1.083 1 2
    1.083 1 3
CH2BrCl Methane, bromochloro- 1.083 1 4
    1.083 1 5
CH2I2 Diiodomethane 1.084 1 4
    1.084 1 5
CH2FI fluoroiodomethane 1.085 1 4
    1.085 1 5
CH2BrI bromoiodomethane 1.083 1 4
    1.083 1 5
CH3CN- acetonitrile anion 1.093 1 4
    1.100 1 5
    1.100 1 6
CH3CN Acetonitrile 1.090 1 4
    1.090 1 5
    1.090 1 6
CHNCH2 2H-Azirine 1.080 2 4
    1.083 3 5
    1.083 3 6
HCNCH2+ 2H-Azirine cation 1.084 2 4
    1.082 3 5
    1.082 3 6
CHNHCH 1H-Azirine 1.073 2 5
    1.073 3 6
HCCNH2 Ethynamine 1.062 1 4
HOCHNH hydroxymethylimine 1.094 1 4
CH2COH+ ketene, protonated 1.088 1 4
    1.088 1 5
CH2FOH fluoromethanol 1.092 1 4
    1.087 1 5
CH3MgBr Methyl Magnesium Bromide 1.094 1 4
    1.094 1 5
    1.094 1 6
C2H3I Vinyl iodide 1.082 1 4
    1.082 2 5
    1.084 2 6
CH3CCH propyne 1.063 3 4
    1.091 1 5
    1.091 1 6
    1.091 1 7
C3H4 cyclopropene 1.075 2 4
    1.075 3 5
    1.087 1 6
    1.087 1 7
CH3CHO Acetaldehyde 1.108 1 4
    1.088 2 5
    1.093 2 6
    1.093 2 7
CH3CHO+ acetaldehyde cation 1.109 1 4
    1.086 2 5
    1.095 2 6
    1.095 2 7
C2H4O Ethylene oxide 1.084 2 4
    1.084 2 5
    1.084 3 6
    1.084 3 7
C2H4O+ ethylene oxide cation 1.087 2 4
    1.087 2 5
    1.087 3 6
    1.087 3 7
C2H4S Thiirane 1.082 2 4
    1.082 2 5
    1.082 3 6
    1.082 3 7
CH3SSH Hydrogen methyl disulfide 1.088 1 5
    1.092 1 6
    1.089 1 7
HSCH2SH Methanedithiol 1.089 1 4
    1.089 1 5
C2H5I Ethyl iodide 1.087 1 4
    1.087 1 5
    1.094 2 6
    1.090 2 7
    1.090 2 8
CH2CHCH3 Propene 1.085 3 4
    1.083 3 5
    1.087 2 6
    1.092 1 7
    1.093 1 8
    1.093 1 9
CH3CH2SH ethanethiol 1.091 1 4
    1.091 1 5
    1.091 1 6
    1.090 2 7
    1.090 2 8
CH3SCH3+ dimethyl sulfide cation 1.088 2 4
    1.088 3 5
    1.093 2 6
    1.093 2 7
    1.093 3 8
    1.093 3 9
CH3CHCH3 Isopropyl radical 1.082 1 4
    1.095 2 5
    1.095 3 6
    1.100 2 7
    1.091 2 8
    1.100 3 9
    1.091 3 10
C3H8 Propane 1.094 1 4
    1.094 1 5
    1.092 2 6
    1.092 3 7
    1.093 2 8
    1.093 2 9
    1.093 3 10
    1.093 3 11
CHBrF2 Methane, bromodifluoro- 1.086 1 2
H2CNCN cyanamide, methylene 1.084 1 5
    1.090 1 6
C3H2O Propadienal 1.088 1 5
    1.086 1 6
CH3C(OH)=NH Ethaninidic acid 1.088 2 5
    1.091 2 6
    1.091 2 7
CH2FCH2OH 2-fluoroethanol 1.091 1 5
    1.096 1 6
    1.092 2 7
    1.091 2 8
CH2CHCH2F Allyl Fluoride 1.082 3 5
    1.082 3 6
    1.086 2 7
    1.094 1 8
    1.094 1 9
H2NCHCHNH2 diaminoethylene 1.086 1 5
    1.086 2 6
CH3CH2CHO Propanal 1.090 1 5
    1.090 1 6
    1.090 1 7
    1.097 2 8
    1.097 2 9
    1.109 3 10
CH3CHFCH3 2-Fluoropropane 1.094 1 3
    1.092 5 7
    1.090 4 8
    1.090 5 9
    1.092 4 10
    1.092 5 11
CH2CHCH2CH3 1-Butene 1.088 3 5
    1.092 1 6
    1.092 1 7
    1.093 1 8
    1.095 2 9
    1.094 2 10
    1.085 4 11
    1.083 4 12
CH3CH2CH2CH3 Butane 1.095 1 5
    1.095 1 6
    1.095 2 7
    1.095 2 8
    1.092 3 9
    4.222 4 10
    1.093 3 11
    4.717 3 12
    1.093 4 13
    1.093 4 14
CHCl2CHO dichloroacetaldehyde 1.089 1 3
    1.105 2 7
CH2ClCCCl 1,3-dichloropropyne 1.088 3 6
    1.088 3 7
C5H4 pentatetraene 1.084 4 6
    1.084 4 7
    1.084 5 8
    1.084 5 9
C4H4Se selenophene 1.079 2 6
    1.079 3 7
    1.083 4 8
    1.083 5 9
C4H5N Pyrrole 1.077 3 7
    1.077 4 8
    1.078 5 9
    1.078 6 10
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.082 1 6
    1.080 1 7
    1.086 3 8
    1.082 4 9
    1.082 4 10
C2H6O2S Dimethyl sulfone 1.090 4 6
    1.090 5 7
    1.089 4 8
    1.089 4 9
    1.089 5 10
    1.089 5 11
C4H10O Methyl propyl ether 1.089 1 6
    1.097 1 7
    1.097 1 8
    1.101 3 9
    1.101 3 10
    1.093 4 11
    1.093 4 12
    1.093 5 13
    1.093 5 14
    1.091 5 15
C6H6 Prismane 1.080 1 7
    1.080 2 8
    1.080 3 9
    1.080 4 10
    1.080 5 11
    1.080 6 12
C6H6 1,2,4,5-Hexatetraene 1.086 1 7
    1.086 2 8
    1.084 5 9
    1.084 5 10
    1.084 6 11
    1.084 6 12
C5H10O 3-Pentanone 1.096 3 7
    1.096 3 8
    1.096 4 9
    1.096 4 10
    1.091 5 11
    1.090 5 12
    1.090 5 13
    1.091 6 14
    1.090 6 15
    1.090 6 16