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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 B97D3/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.413 -0.666 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.082 -0.448 1 2
C4H10O Methyl propyl ether rCC 1.530   1.107 -0.423 5 13
NaLi lithium sodium rLiNa 2.889   2.497 -0.392 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.462 -0.312 1 2
GeH germylidene rGeH 1.588   1.430 -0.158 1 2
GeO Germanium monoxide rOGe 1.625   1.476 -0.148 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.133 -0.109 1 2
LiOH lithium hydroxide rLiO 1.582   1.474 -0.108 1 2
GeF Germanium monofluoride rFGe 1.745   1.641 -0.104 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.077 -0.093 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.477 -0.087 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.430 -0.084 1 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.310 -0.082 1 2
MgH magnesium monohydride rMgH 1.730   1.656 -0.074 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.596 -0.070 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.961 -0.060 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.676 -0.060 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.491 -0.044 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.039 -0.038 1 2
As4 Arsenic tetramer rAsAs 2.435   2.404 -0.031 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.679 -0.030 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.452 -0.028 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.137 -0.027 1 2
B2H6 Diborane rBH 1.200   1.174 -0.026 1 5
AsH3 Arsine rAsH 1.511 ±0.000 1.487 -0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.390 -0.022 1 2
SiH3Cl chlorosilane rSiH 1.475   1.455 -0.020 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.733 -0.020 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.680 -0.020 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.679 -0.016 1 3
SiH3F monofluorosilane rSiH 1.476   1.462 -0.015 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.635 -0.012 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.110 -0.007 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.924 -0.006 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.292 -0.003 1 2
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.106 0.001 1 7
CH3CH2CHO Propanal rCH 1.103   1.106 0.003 1 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.659 0.005 1 2
C2H2O2 Ethanedial rCH 1.132   1.137 0.005 1 3
SiH2F2 difluorosilane rSiH 1.462   1.468 0.007 1 4
CH3CH2CHO Propanal rCH 1.105   1.113 0.008 2 8
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.106 0.008 1 6
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.739 0.008 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.483 0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.106 0.010 1 5
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.283 0.011 1 2
C8H8 cubane rCH 1.097   1.108 0.011 1 9
TeH Telluryl radical rHTe 1.656 ±0.000 1.668 0.012 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.663 0.012 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.106 0.012 4 10
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.472 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.111 0.013 2 6
CH2NH Methanimine rCH 1.103   1.116 0.013 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.106 0.013 4 8
C3H8 Propane rCH 1.096   1.110 0.014 1 4
CH3CCH propyne rCH 1.096   1.111 0.015 1 5
CH2CO Ketene rCH 1.083   1.098 0.015 1 4
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
C2H5I Ethyl iodide rHC 1.093   1.109 0.016 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.106 0.016 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.108 0.016 3 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.569 0.016 1 2
PH phosphorus monohydride rPH 1.422   1.439 0.017 1 2
H2Se Hydrogen selenide rSeH 1.460   1.477 0.017 1 2
C3H6 Cyclopropane rCH 1.083   1.101 0.018 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.106 0.018 4 6
CH3CH2OH Ethanol rCH 1.088   1.107 0.019 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.101 0.019 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.516 0.019 1 2
CH3CHO Acetaldehyde rCH 1.086   1.105 0.019 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.120 0.021 2 6
C3H4 cyclopropene rCH 1.088   1.109 0.021 1 6
H2CSe Selenoformaldehyde rHC 1.090   1.112 0.022 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.100 0.023 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.114 0.023 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.024 1 3
C2H2 Acetylene rCH 1.063   1.087 0.024 1 3
CH3CH2CHO Propanal rCH 1.115   1.139 0.024 3 10
CH3CHO Acetaldehyde rCH 1.114   1.138 0.024 1 4
CH3CCH propyne rCH 1.060   1.085 0.025 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.107 0.025 1 3
C2H3 vinyl rCH 1.085   1.110 0.025 2 4
C3H4 cyclopropene rCH 1.072   1.098 0.026 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.112 0.027 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.565 0.029 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.114 0.029 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.955 0.030 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.119 0.030 1 4
B2H6 Diborane rBH 1.320   1.350 0.030 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.375 0.031 2 3
C3H6 Cyclopropane rCC 1.501   1.532 0.031 1 2
CH3CH2CHO Propanal rCC 1.523   1.554 0.031 1 2
BO boron monoxide rB=O 1.205   1.236 0.032 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.569 0.032 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.563 0.032 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.025 0.033 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.033 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.890 0.035 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.117 0.035 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.503 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.936 0.036 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.713 0.037 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.129 0.037 1 3
CH3CH2OH Ethanol rCH 1.086   1.124 0.038 2 8
NH4+ ammonium cation rHN 1.029 ±0.000 1.067 0.038 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.550 0.040 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.293 0.040 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.566 0.041 1 2
LiOH lithium hydroxide rOH 0.969   1.010 0.041 1 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.107 0.041 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.557 0.042 5 6
HS- mercapto anion rSH 1.343   1.386 0.043 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.537 0.044 2 3
C3O2 Carbon suboxide rC=C 1.251   1.296 0.045 1 2
PN Phosphorus mononitride rP#N 1.491   1.537 0.046 1 2
HS+ sulfur monohydride cation rSH 1.374   1.422 0.047 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.125 0.049 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.382 0.053 1 4
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.214 0.054 2 3
CN Cyano radical rC#N 1.172   1.226 0.054 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.997 0.055 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.074 0.056 2 6
C4H8O2 Ethyl acetate rC=O 1.203   1.259 0.056 2 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.224 0.058 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.143 0.059 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.389 0.060 1 2
C2H2O2 Ethanedial rCC 1.526   1.586 0.060 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.568 0.060 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.532 0.061 1 2
SiH3F monofluorosilane rSiF 1.595   1.656 0.061 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.413 0.062 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.511 0.062 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.287 0.063 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.154 0.063 1 2
CH3CH2CHO Propanal rCC 1.509   1.573 0.064 2 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.161 0.066 1 2
CF Fluoromethylidyne rCF 1.276   1.343 0.066 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.500 0.068 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.479 0.068 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.082 0.068 1 2
OCSe Carbonyl selenide rC=O 1.159   1.227 0.068 1 2
CH2CO Ketene rC=O 1.162   1.231 0.069 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.119 0.069 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.490 0.069 1 2
CH Methylidyne rCH 1.120   1.190 0.071 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.348 0.073 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.202 0.074 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.664 0.074 1 2
Br2 Bromine diatomic rBrBr 2.281   2.356 0.075 1 2
S2 Sulfur diatomic rS=S 1.889   1.965 0.076 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.050 0.077 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.845 0.078 1 4
H2O Water rOH 0.958 ±0.000 1.036 0.078 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.047 0.080 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.735 0.083 1 2
SF Monosulfur monofluoride rSF 1.599   1.683 0.084 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.413 0.084 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.153 0.086 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 1.003 0.086 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.407 0.086 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.149 0.088 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.550 0.088 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.245 0.088 1 2
C3O2 Carbon suboxide rC=O 1.146   1.235 0.089 2 4
OH Hydroxyl radical rOH 0.970   1.060 0.090 1 2
O2 Oxygen diatomic rO=O 1.208   1.300 0.092 1 2
PO Phosphorus monoxide rP=O 1.476   1.571 0.095 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.854 0.095 1 2
N2 Nitrogen diatomic rN#N 1.098   1.194 0.096 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.390 0.098 1 2
N3 azide radical rNN 1.181   1.281 0.100 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.446 0.101 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.255 0.101 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.259 0.102 1 2
PF2 Phosphorus difluoride rPF 1.579   1.683 0.104 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.222 0.106 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.746 0.107 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.557 0.109 5 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.245 0.109 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.711 0.115 2 5
PF5 Phosphorus pentafluoride rFP 1.577   1.701 0.124 1 5
TeO Tellurium monoxide rO=Te 1.825   1.949 0.124 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.439 0.124 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.119 0.125 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.774 0.128 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.826 0.128 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.310 0.130 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.762 0.134 1 2
SO Sulfur monoxide rS=O 1.481   1.618 0.137 1 2
SSO Disulfur monoxide rS=S 1.884   2.026 0.141 2 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.736 0.142 1 2
BrO Bromine monoxide rOBr 1.718   1.863 0.145 1 2
NO+ nitric oxide cation rN=O 1.066   1.214 0.148 1 2
HNO3 Nitric acid rNO 1.406   1.555 0.149 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.757 0.150 1 2
OH- hydroxide anion rOH 0.964   1.127 0.163 1 2
HeH+ Helium hydride cation rHHe 0.790   0.953 0.163 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.698 0.164 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.776 0.180 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.239 0.180 1 3
SSO Disulfur monoxide rS=O 1.456   1.640 0.184 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.628 0.197 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.067 0.199 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.812 0.201 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.506 0.205 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.113 0.222 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.774 0.229 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.945 0.231 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.332 0.251 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 2.053 0.276 1 4
CaO Calcium monoxide rOCa 1.822   2.142 0.319 1 2
C4H10O Methyl propyl ether rCH 1.099   1.477 0.378 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.161 0.488 1 2
220 molecules.