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Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
LiOH lithium hydroxide rLiO 1.582   1.536 -0.045 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
C2H Ethynyl radical rC#C 1.217   1.190 -0.026 1 2
CN Cyano radical rC#N 1.172   1.146 -0.026 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.055 -0.023 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
GeO Germanium monoxide rOGe 1.625   1.617 -0.008 1 2
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.660 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.324 -0.005 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.088 -0.001 1 4
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CH3CH2SH ethanethiol rCH 1.095   1.096 0.001 1 4
C4H8 cyclobutane rCH 1.093   1.095 0.001 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
LiOH lithium hydroxide rOH 0.969   0.972 0.003 1 3
CH3CH2SH ethanethiol rCH 1.092   1.095 0.003 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.005 2 3
C2H5I Ethyl iodide rHC 1.093   1.098 0.005 2 6
OCSe Carbonyl selenide rC=O 1.159   1.164 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.263 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.482 0.015 1 2
CH3CH2CHO Propanal rCC 1.509   1.525 0.016 2 3
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
N3 azide radical rNN 1.181   1.199 0.018 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
HS+ sulfur monohydride cation rSH 1.374   1.394 0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.340 0.019 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.019 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.551 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.693 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
SiH2F2 difluorosilane rSiH 1.462   1.482 0.020 1 4
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.350 0.021 1 4
BH Boron monohydride rBH 1.232   1.253 0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.557 0.021 1 2
CH3CH2CHO Propanal rCC 1.523   1.545 0.022 1 2
C10H8 naphthalene rC:C 1.410   1.432 0.022 2 3
CH2CO Ketene rC=O 1.162   1.184 0.022 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.483 0.023 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.503 0.023 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.719 0.024 1 3
FO Oxygen monofluoride rFO 1.354   1.378 0.024 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.522 0.025 1 2
BO boron monoxide rB=O 1.205   1.230 0.025 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.000 0.027 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.503 0.028 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.374 0.030 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.523 0.030 2 3
H2O Water rOH 0.958 ±0.000 0.988 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
H2Se Hydrogen selenide rSeH 1.460   1.495 0.035 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.485 0.036 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.563 0.038 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.543 0.039 1 2
OH Hydroxyl radical rOH 0.970   1.009 0.039 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.354 0.039 1 2
PH phosphorus monohydride rPH 1.422   1.462 0.040 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.332 0.040 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.457 0.043 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.650 0.043 1 2
GeH germylidene rGeH 1.588   1.632 0.044 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.597 0.044 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.755 0.046 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.686 0.046 1 2
SiF silicon monofluoride rSiF 1.604   1.653 0.048 1 2
CF Fluoromethylidyne rCF 1.276   1.325 0.048 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.471 0.049 1 2
MgH magnesium monohydride rMgH 1.730   1.780 0.050 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.232 0.052 1 3
HS- mercapto anion rSH 1.343   1.395 0.052 1 2
F2 Fluorine diatomic rFF 1.412   1.467 0.055 1 2
H2CS Thioformaldehyde rC=S 1.611   1.666 0.055 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.050 0.058 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.708 0.062 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.715 0.063 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.713 0.066 1 2
PF2 Phosphorus difluoride rPF 1.579   1.650 0.070 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.330 0.072 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.243 0.073 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.835 0.076 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.672 0.076 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 2.012 0.078 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.235 0.078 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.543 0.081 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.097 0.085 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.479 0.087 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.168 0.087 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.865 0.088 1 4
PO Phosphorus monoxide rP=O 1.476   1.564 0.088 1 2
OH- hydroxide anion rOH 0.964   1.056 0.092 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.689 0.093 2 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.120 0.099 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.527 0.103 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.979 0.111 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.650 0.111 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.658 0.113 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.881 0.114 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.773 0.118 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.096 0.121 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.060 0.125 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.393 0.129 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.759 0.131 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.427 0.132 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.852 0.139 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.839 0.141 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.394 0.151 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.188 0.155 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.251 0.156 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.594 0.163 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.215 0.164 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.478 0.177 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.794 0.184 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.803 0.200 1 3
PS phosphorus sulfide rP=S 1.900   2.109 0.209 1 2
SCl sulfur monochloride rSCl 1.975   2.190 0.215 1 2
As4 Arsenic tetramer rAsAs 2.435   2.651 0.216 1 2
CaO Calcium monoxide rOCa 1.822   2.040 0.218 1 2
S2 Sulfur diatomic rS=S 1.889   2.110 0.221 1 2
Br2 Bromine diatomic rBrBr 2.281   2.503 0.222 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.382 0.246 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.969 0.255 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.326 0.267 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.866 0.273 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.226 0.334 1 2
C4H10O Methyl propyl ether rCH 1.099   1.460 0.361 1 2
168 molecules.