National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.297 -0.024 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.270 -0.022 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
HS+ sulfur monohydride cation rSH 1.374   1.358 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
NH3BF3 Amminetrifluoroboron rBN 1.673   1.660 -0.013 1 2
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.765 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.256 -0.008 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.307 -0.008 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.336 -0.008 2 3
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.023 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.006 1 3
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.703 -0.006 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.506 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.004 1 2
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
SiH+ silicon monohydride cation rSiH 1.504   1.500 -0.004 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.325 -0.004 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.003 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.418 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.002 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.097 -0.002 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.090 -0.002 4 11
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
GeH germylidene rGeH 1.588   1.587 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.099 -0.001 3 8
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.692 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
SiH2F2 difluorosilane rSiH 1.462   1.462 0.000 1 4
CH Methylidyne rCH 1.120   1.120 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
BeH beryllium monohydride rBeH 1.343   1.344 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.093 0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
SiH Silylidyne rSiH 1.520   1.522 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.755 0.002 1 2
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.088 0.002 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.945 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.699 0.004 1 3
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.977 0.006 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.503 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.421 0.006 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.481 0.006 1 2
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
C2H Ethynyl radical rC#C 1.217   1.223 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.590 0.008 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.539 0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.262 0.009 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.338 0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.686 0.009 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.524 0.010 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.563 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.939 0.013 1 2
LiO lithium oxide rLiO 1.688   1.702 0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.449 0.014 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.359 0.014 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
OCSe Carbonyl selenide rC=O 1.159   1.173 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.015 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.239 0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.016 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.668 0.016 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.369 0.016 1 2
N3 azide radical rNN 1.181   1.197 0.016 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.094 0.016 1 2
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
BN boron nitride rB=N 1.325   1.342 0.017 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.581 0.017 1 2
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.198 0.018 1 3
C2 Carbon diatomic rC=C 1.243   1.261 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.221 0.018 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.425 0.018 2 3
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.031 0.019 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.350 0.021 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.021 1 2
PN Phosphorus mononitride rP#N 1.491   1.513 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.090 0.023 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.373 0.023 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.953 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.231 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.664 0.024 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.188 0.024 1 2
CF Fluoromethylidyne rCF 1.276   1.302 0.025 1 2
HO2 Hydroperoxy radical rOO 1.331   1.356 0.025 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
C5H8O Cyclopentanone rCC 1.504   1.530 0.026 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.742 0.028 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.526 0.029 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.496 0.029 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.884 0.029 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.637 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.762 0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.032 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.768 0.032 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.627 0.033 1 2
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.629 0.033 1 2
GeF Germanium monofluoride rFGe 1.745   1.779 0.034 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.733 0.035 1 3
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
PO Phosphorus monoxide rP=O 1.476   1.512 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.037 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.058 0.037 1 2
SiH3F monofluorosilane rSiF 1.595   1.632 0.038 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.636 0.040 1 3
GeO Germanium monoxide rOGe 1.625   1.666 0.041 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.800 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.041 2 3
F2 Fluorine diatomic rFF 1.412   1.454 0.042 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.697 0.042 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.044 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.214 0.044 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.475 0.044 1 2
FO Oxygen monofluoride rFO 1.354   1.398 0.044 1 2
SSO Disulfur monoxide rS=O 1.456   1.501 0.045 1 2
SiF silicon monofluoride rSiF 1.604   1.649 0.045 1 2
PF2 Phosphorus difluoride rPF 1.579   1.625 0.046 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.592 0.047 1 4
SF Monosulfur monofluoride rSF 1.599   1.648 0.049 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.049 1 2
Br2 Bromine diatomic rBrBr 2.281   2.331 0.050 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.186 0.050 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
BrO Bromine monoxide rOBr 1.718   1.773 0.055 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.043 0.055 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.769 0.056 1 4
NaLi lithium sodium rLiNa 2.889   2.948 0.059 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
KH Potassium hydride rKH 2.243 ±0.001 2.316 0.074 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.691 0.088 1 3
C4H10O Methyl propyl ether rCH 1.099   1.421 0.322 1 2
217 molecules.