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 B2PLYP=FULLultrafine/6-311G*

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
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.990 -0.088 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.618 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.244 -0.020 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
LiOH lithium hydroxide rLiO 1.582   1.568 -0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
C2H Ethynyl radical rC#C 1.217   1.206 -0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.726 -0.010 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.311 -0.009 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.367 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.590 -0.006 2 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
FO Oxygen monofluoride rFO 1.354   1.349 -0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.651 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.560 -0.003 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
LiCl lithium chloride rLiCl 2.021 ±0.000 2.019 -0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.001 1 3
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
F2 Fluorine diatomic rFF 1.412   1.411 -0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
OCSe Carbonyl selenide rC=O 1.159   1.159 0.001 1 2
N3 azide radical rNN 1.181   1.182 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
C2H5I Ethyl iodide rHC 1.093   1.094 0.001 2 6
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.001 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH Methylidyne rCH 1.120   1.122 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
BO boron monoxide rB=O 1.205   1.207 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
CH2CO Ketene rC=O 1.162   1.165 0.003 2 3
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.003 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.174 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.004 1 2
NO+ nitric oxide cation rN=O 1.066   1.069 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.004 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.296 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.004 2 3
CN Cyano radical rC#N 1.172   1.176 0.005 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
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
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.349 0.005 2 3
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.467 0.005 1 4
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
O2 Oxygen diatomic rO=O 1.208   1.214 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.481 0.006 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.006 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.352 0.007 2 3
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
KH Potassium hydride rKH 2.243 ±0.001 2.250 0.007 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.322 0.008 1 2
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.337 0.009 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.705 0.010 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.689 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.462 0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.955 0.013 1 2
PN Phosphorus mononitride rP#N 1.491   1.504 0.013 1 2
NaLi lithium sodium rLiNa 2.889   2.903 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.687 0.014 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.781 0.014 1 4
HS- mercapto anion rSH 1.343   1.358 0.015 1 2
GeH germylidene rGeH 1.588   1.603 0.015 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.593 0.016 1 5
H2Se Hydrogen selenide rSeH 1.460   1.476 0.016 1 2
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.082 0.016 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.483 0.016 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.408 0.016 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.318 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 2.009 0.017 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.018 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.947 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.052 0.019 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.020 1 2
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.020 1 2
GeO Germanium monoxide rOGe 1.625   1.645 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.618 0.022 1 2
SiH3F monofluorosilane rSiF 1.595   1.617 0.022 1 2
PO Phosphorus monoxide rP=O 1.476   1.498 0.022 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.035 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.120 0.024 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.756 0.025 1 2
SiF silicon monofluoride rSiF 1.604   1.630 0.026 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.658 0.026 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.448 0.026 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.298 0.026 1 2
As4 Arsenic tetramer rAsAs 2.435   2.462 0.027 1 2
GeF Germanium monofluoride rFGe 1.745   1.772 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.635 0.028 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.563 0.029 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.619 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.091 0.029 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.623 0.029 1 2
PF2 Phosphorus difluoride rPF 1.579   1.609 0.029 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.326 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.031 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.462 0.031 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.729 0.032 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.099 0.032 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.189 0.032 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.672 0.032 1 2
SSO Disulfur monoxide rS=O 1.456   1.490 0.034 1 2
SF Monosulfur monofluoride rSF 1.599   1.634 0.034 1 2
SO Sulfur monoxide rS=O 1.481   1.516 0.035 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.203 0.037 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.390 0.037 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.202 0.038 1 2
BrO Bromine monoxide rOBr 1.718   1.756 0.038 1 2
Br2 Bromine diatomic rBrBr 2.281   2.320 0.039 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.636 0.040 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.687 0.041 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.651 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.927 0.042 2 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.575 0.045 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.806 0.047 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.677 0.049 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.588 0.049 1 5
SCl sulfur monochloride rSCl 1.975   2.025 0.050 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.942 0.051 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.767 0.053 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.113 0.054 1 3
CaO Calcium monoxide rOCa 1.822   1.878 0.056 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.786 0.073 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.156 0.075 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.708 0.105 1 3
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
233 molecules.