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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 CCSD(T)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.107 -0.423 5 13
Si2 Silicon diatomic rSiSi 2.246   2.212 -0.034 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.101 -0.025 3 7
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.657 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.956 -0.014 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.004 1 2
HeH+ Helium hydride cation rHHe 0.790   0.787 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.321 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.973 0.000 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.030 0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
B2H6 Diborane rBH 1.200   1.203 0.003 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.296 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.540 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH3CHO Acetaldehyde rCH 1.114   1.120 0.006 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.428 0.007 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.088 0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.924 0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.097 0.007 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.127 0.008 1 3
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.098 0.008 1 4
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.100 0.009 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.545 0.009 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.099 0.009 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.664 0.009 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.941 0.009 1 2
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
CH2 Methylene rCH 1.085   1.094 0.009 1 2
HS+ sulfur monohydride cation rSH 1.374   1.384 0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.458 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.164 0.010 1 2
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.104 0.011 4 8
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.536 0.011 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.105 0.011 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.011 2 5
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
SiH3F monofluorosilane rSiH 1.476   1.488 0.012 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
HOBr Hypobromous acid rOH 0.961   0.973 0.012 1 2
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.426 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.427 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.103 0.012 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.097 0.012 1 2
C4H8 cyclobutane rCH 1.093   1.106 0.012 1 5
CH3CH2CHO Propanal rCC 1.523   1.535 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.104 0.012 4 11
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.192 0.012 1 3
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.538 0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.220 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.357 0.013 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.523 0.013 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.340 0.013 1 2
H2Se Hydrogen selenide rSeH 1.460   1.473 0.013 1 2
CH2NN diazomethane rCH 1.075   1.089 0.014 1 4
HNO3 Nitric acid rNO 1.406   1.420 0.014 1 2
O2+ diatomic oxygen cation rOO 1.116   1.131 0.014 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.106 0.014 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.014 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.490 0.015 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.791 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
GeH germylidene rGeH 1.588   1.604 0.016 1 2
BH3 boron trihydride rBH 1.190   1.206 0.016 1 2
NO+ nitric oxide cation rN=O 1.066   1.082 0.016 1 2
C2H Ethynyl radical rC#C 1.217   1.233 0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.016 1 3
CH2NN diazomethane rC=N 1.300   1.317 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
AsH3 Arsine rAsH 1.511 ±0.000 1.528 0.017 1 2
CH3CCH propyne rCH 1.060   1.077 0.017 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.094 0.017 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.332 0.017 1 2
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
SiH2F2 difluorosilane rSiH 1.462   1.479 0.018 1 4
HO2 Hydroperoxy radical rOO 1.331   1.348 0.018 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.106 0.018 4 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.102 0.018 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.293 0.018 1 2
N3 azide radical rNN 1.181   1.199 0.018 1 2
NH2F monofluoroamine rNF 1.433   1.451 0.018 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.479 0.019 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.191 0.019 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.019 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.019 1 2
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
CH3CH2O Ethoxy radical rCH 1.085   1.104 0.019 1 5
BO boron monoxide rB=O 1.205   1.224 0.020 1 2
HS Mercapto radical rSH 1.341   1.361 0.020 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.106 0.020 1 4
CH2NN diazomethane rN=N 1.139   1.159 0.020 2 3
CH Methylidyne rCH 1.120   1.140 0.020 1 2
H2 Hydrogen diatomic rHH 0.741   0.762 0.020 1 2
HS- mercapto anion rSH 1.343   1.364 0.020 1 2
BH Boron monohydride rBH 1.232   1.253 0.021 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.274 0.021 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.525 0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.489 0.022 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.246 0.022 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.775 0.022 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
FO Oxygen monofluoride rFO 1.354   1.377 0.023 1 2
BN boron nitride rB=N 1.325   1.348 0.023 1 2
SiH Silylidyne rSiH 1.520   1.543 0.023 1 2
PH phosphorus monohydride rPH 1.422   1.446 0.023 1 2
N2 Nitrogen diatomic rN#N 1.098   1.121 0.023 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.733 0.024 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.719 0.024 1 3
MgH magnesium monohydride rMgH 1.730   1.754 0.025 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.432 0.025 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.202 0.025 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.354 0.025 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.523 0.026 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.622 0.026 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.801 0.027 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.794 0.027 1 4
C2H2 Acetylene rC#C 1.203   1.230 0.027 1 2
NF nitrogen fluoride rNF 1.317   1.344 0.028 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.378 0.028 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.116 0.028 2 7
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.581 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.272 0.030 1 2
H2CS Thioformaldehyde rC=S 1.611   1.640 0.030 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.030 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.682 0.030 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.706 0.030 1 2
BF3 Borane, trifluoro- rBF 1.307   1.337 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
CF Fluoromethylidyne rCF 1.276   1.307 0.031 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
NSe Nitrogen monoselenide rN=Se 1.652   1.684 0.032 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.033 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.810 0.033 1 4
SiC silicon monocarbide rCSi 1.722   1.757 0.035 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.307 0.035 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.731 0.035 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.755 0.035 1 2
BeCl beryllium monochloride rBeCl 1.797   1.833 0.036 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.036 1 2
LiOH lithium hydroxide rLiO 1.582   1.618 0.036 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.767 0.036 1 2
HOBr Hypobromous acid rBrO 1.834   1.871 0.037 2 3
PN Phosphorus mononitride rP#N 1.491   1.528 0.037 1 2
C5H8O Cyclopentanone rCC 1.504   1.542 0.038 2 3
F2 Fluorine diatomic rFF 1.412   1.450 0.038 1 2
GeO Germanium monoxide rOGe 1.625   1.663 0.038 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.744 0.038 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.116 0.039 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.678 0.039 1 2
BeS beryllium sulfide rBe=S 1.742   1.780 0.039 1 2
B2 Boron diatomic rBB 1.590   1.629 0.039 1 2
GeF Germanium monofluoride rFGe 1.745   1.785 0.039 1 2
BeO beryllium oxide rBe=O 1.331   1.370 0.040 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.647 0.040 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.799 0.040 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.207 0.041 1 2
PS phosphorus sulfide rP=S 1.900   1.942 0.042 1 2
As2 Arsenic diatomic rAs#As 2.103   2.144 0.042 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.606 0.042 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.929 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.639 0.043 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.780 0.044 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.056 0.044 1 2
C3O2 Carbon suboxide rC=C 1.251   1.295 0.044 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.202 0.045 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.310 0.046 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.782 0.046 1 2
As4 Arsenic tetramer rAsAs 2.435   2.482 0.047 1 2
LiO lithium oxide rLiO 1.688   1.736 0.048 1 2
P2 Phosphorus diatomic rP#P 1.893   1.941 0.048 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.049 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.747 0.050 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.980 0.050 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.877 0.052 1 2
BrO Bromine monoxide rOBr 1.718   1.770 0.052 1 2
BeF Beryllium monofluoride rBeF 1.361   1.413 0.052 1 2
Li2 Lithium diatomic rLiLi 2.673   2.727 0.054 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.564 0.054 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.769 0.055 1 3
S2 Sulfur diatomic rS=S 1.889   1.945 0.056 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.469 0.056 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.702 0.056 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.090 0.057 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.108 0.057 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.685 0.057 1 2
SO Sulfur monoxide rS=O 1.481   1.540 0.058 1 2
MgS magnesium sulfide rMgS 2.143   2.203 0.060 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.986 0.060 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.224 0.061 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.116 0.062 1 2
SiH3F monofluorosilane rSiF 1.595   1.657 0.062 1 2
PO- phosphorus monoxide anion rOP 1.540   1.602 0.062 1 2
AlC Aluminum carbide rC=Al 1.955   2.017 0.062 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.918 0.063 1 2
SF Monosulfur monofluoride rSF 1.599   1.663 0.063 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.609 0.064 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.418 0.065 1 2
SSO Disulfur monoxide rS=S 1.884   1.950 0.065 2 3
SSO Disulfur monoxide rS=O 1.456   1.522 0.066 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.656 0.066 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.427 0.067 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.087 0.067 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.080 0.067 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.204 0.068 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.499 0.068 1 2
SiF silicon monofluoride rSiF 1.604   1.672 0.068 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.598 0.068 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.781 0.068 1 4
Br2 Bromine diatomic rBrBr 2.281   2.349 0.068 1 2
PF2 Phosphorus difluoride rPF 1.579   1.648 0.069 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.132 0.070 1 2
SCl sulfur monochloride rSCl 1.975   2.046 0.071 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.138 0.071 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.242 0.072 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.573 0.072 1 2
AlN Aluminum nitride rN#Al 1.786   1.859 0.073 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.062 0.074 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.578 0.076 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.662 0.077 1 3
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.210 0.080 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.707 0.104 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.320 0.280 1 3
C4H10O Methyl propyl ether rCH 1.099   1.427 0.328 1 2
271 molecules.