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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.703 -0.072 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.028 -0.049 1 2
LiOH lithium hydroxide rLiO 1.582   1.544 -0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.712 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.533 -0.031 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.711 -0.020 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.717 -0.019 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.319 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.005 1 3
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.001 1 2
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
LiOH lithium hydroxide rOH 0.969   0.968 -0.001 1 3
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
GeO Germanium monoxide rOGe 1.625   1.624 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.000 2 5
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
C3H8 Propane rCH 1.096   1.096 0.000 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.003 1 3
HeH+ Helium hydride cation rHHe 0.790   0.793 0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.164 0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
C2H5I Ethyl iodide rHC 1.093   1.097 0.004 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C4H8O2 Ethyl acetate rCC 1.515   1.522 0.007 5 6
C10H8 naphthalene rC:C 1.410   1.417 0.007 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH3CH2CHO Propanal rCC 1.523   1.531 0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.682 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.340 0.011 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.764 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.868 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.710 0.015 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.475 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.336 0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.551 0.016 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
N3 azide radical rNN 1.181   1.199 0.018 1 2
HS+ sulfur monohydride cation rSH 1.374   1.393 0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.494 0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.222 0.019 2 4
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
SiH2F2 difluorosilane rSiH 1.462   1.481 0.019 1 4
BH Boron monohydride rBH 1.232   1.252 0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.545 0.020 1 3
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.488 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.998 0.024 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.550 0.025 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.734 0.025 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.026 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.537 0.026 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.371 0.026 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.027 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.371 0.027 2 3
H2O Water rOH 0.958 ±0.000 0.985 0.027 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.994 0.027 1 3
H2Se Hydrogen selenide rSeH 1.460   1.488 0.028 1 2
F2 Fluorine diatomic rFF 1.412   1.441 0.029 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.534 0.029 1 2
GeH germylidene rGeH 1.588   1.618 0.030 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.480 0.031 1 2
BO boron monoxide rB=O 1.205   1.236 0.031 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.446 0.032 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.187 0.033 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.444 0.033 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.975 0.033 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.587 0.034 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.326 0.034 1 2
C3O2 Carbon suboxide rC=O 1.146   1.180 0.034 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.711 0.035 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.363 0.035 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.690 0.035 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.028 0.036 1 2
PH phosphorus monohydride rPH 1.422   1.458 0.036 1 2
OH Hydroxyl radical rOH 0.970   1.006 0.036 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.311 0.037 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.387 0.037 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.352 0.037 1 2
SiH Silylidyne rSiH 1.520   1.557 0.037 1 2
H2CS Thioformaldehyde rC=S 1.611   1.649 0.038 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.739 0.039 1 2
HS- mercapto anion rSH 1.343   1.383 0.040 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.957 0.040 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.693 0.042 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.222 0.042 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.308 0.043 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.699 0.044 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.969 0.044 1 4
MgH magnesium monohydride rMgH 1.730   1.774 0.044 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.466 0.045 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.652 0.045 1 2
PN Phosphorus mononitride rP#N 1.491   1.537 0.046 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.047 1 2
CF Fluoromethylidyne rCF 1.276   1.325 0.049 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.064 0.049 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.984 0.050 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.705 0.053 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.701 0.054 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.211 0.054 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.694 0.055 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.632 0.055 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.408 0.056 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.567 0.057 1 2
HNO3 Nitric acid rNO 1.406   1.464 0.058 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
SiF silicon monofluoride rSiF 1.604   1.663 0.058 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.332 0.060 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.820 0.061 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.658 0.062 2 5
SiH3F monofluorosilane rSiF 1.595   1.658 0.063 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.058 0.064 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.077 0.065 1 2
FO Oxygen monofluoride rFO 1.354   1.420 0.066 1 2
TeO Tellurium monoxide rO=Te 1.825   1.896 0.071 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.717 0.071 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.522 0.074 5 6
SiS silicon monosulfide rSiS 1.929 ±0.000 2.003 0.074 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.332 0.074 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.245 0.074 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.539 0.077 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.611 0.077 1 2
PF2 Phosphorus difluoride rPF 1.579   1.657 0.078 1 2
O2 Oxygen diatomic rO=O 1.208   1.286 0.079 1 2
OH- hydroxide anion rOH 0.964   1.046 0.082 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.850 0.083 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.615 0.085 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.863 0.086 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.683 0.087 1 3
PO Phosphorus monoxide rP=O 1.476   1.564 0.088 1 2
SF Monosulfur monofluoride rSF 1.599   1.689 0.090 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.334 0.092 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.592 0.095 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.116 0.095 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.261 0.097 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.032 0.098 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.492 0.100 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.397 0.102 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.529 0.105 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.733 0.105 1 2
PS phosphorus sulfide rP=S 1.900   2.007 0.107 1 2
BrO Bromine monoxide rOBr 1.718   1.825 0.107 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.822 0.109 1 4
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.084 0.109 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.542 0.110 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.808 0.110 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.280 0.114 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.153 0.120 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.216 0.121 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.667 0.122 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.659 0.122 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.662 0.123 1 5
SO Sulfur monoxide rS=O 1.481   1.606 0.125 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.177 0.126 1 2
SSO Disulfur monoxide rS=O 1.456   1.587 0.131 1 2
As4 Arsenic tetramer rAsAs 2.435   2.568 0.133 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.009 0.141 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.225 0.144 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.744 0.148 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.210 0.149 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.218 0.151 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.308 0.151 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.582 0.151 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.458 0.157 1 2
S2 Sulfur diatomic rS=S 1.889   2.049 0.160 1 2
Br2 Bromine diatomic rBrBr 2.281   2.443 0.162 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.784 0.181 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.320 0.184 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.798 0.188 1 2
SSO Disulfur monoxide rS=S 1.884   2.081 0.197 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.921 0.207 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.285 0.227 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.124 0.232 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.833 0.240 1 2
CaO Calcium monoxide rOCa 1.822   2.088 0.266 1 2
C4H10O Methyl propyl ether rCH 1.099   1.443 0.344 1 2
242 molecules.