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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/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.993 -0.085 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.301 -0.019 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 1.976 -0.018 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.275 -0.017 1 2
HNO3 Nitric acid rNO 1.406   1.390 -0.016 1 2
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.014 1 2
TeO Tellurium monoxide rO=Te 1.825   1.812 -0.013 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.583 -0.013 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.012 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.620 -0.012 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
HI Hydrogen iodide rHI 1.609 ±0.000 1.599 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.525 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CI4 tetraiodomethane rCI 2.157 ±0.010 2.148 -0.009 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.689 -0.009 1 3
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.648 -0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.934 -0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.128 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
IF Iodine monofluoride rFI 1.910   1.903 -0.007 1 2
PS phosphorus sulfide rP=S 1.900   1.893 -0.007 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
HOI Hypoiodous acid rOH 0.967 ±0.008 0.960 -0.007 1 3
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.645 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.928 -0.007 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.601 -0.006 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.694 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.531 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
CN Cyano radical rC#N 1.172   1.167 -0.005 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.417 -0.004 1 2
NO+ nitric oxide cation rN=O 1.066   1.062 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.636 -0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.971 -0.003 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.756 -0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.003 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.430 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.327 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.159 -0.002 2 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.752 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.083 -0.001 1 3
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.924 -0.001 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 1.991 -0.001 1 2
C2H5I Ethyl iodide rHC 1.093   1.092 -0.001 2 6
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
H2Se Hydrogen selenide rSeH 1.460   1.459 -0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.628 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.545 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.166 0.000 1 2
PN Phosphorus mononitride rP#N 1.491   1.491 0.000 1 2
HS- mercapto anion rSH 1.343   1.343 0.000 1 2
CF Fluoromethylidyne rCF 1.276   1.276 0.000 1 2
SF Monosulfur monofluoride rSF 1.599   1.599 0.000 1 2
SSO Disulfur monoxide rS=O 1.456   1.456 0.000 1 2
CH Methylidyne rCH 1.120   1.120 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.000 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.647 0.000 1 2
SSO Disulfur monoxide rS=S 1.884   1.885 0.001 2 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
SO+ sulfur monoxide cation rO=S 1.424   1.425 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.935 0.001 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.463 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
PF2 Phosphorus difluoride rPF 1.579   1.581 0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.483 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
GeH germylidene rGeH 1.588   1.590 0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
ICl Iodine monochloride rClI 2.321 ±0.000 2.323 0.002 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.002 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.769 0.002 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
SiH3F monofluorosilane rSiF 1.595   1.598 0.003 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.895 0.003 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.514 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.004 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.779 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
S2 Sulfur diatomic rS=S 1.889   1.894 0.005 1 2
I2 Iodine diatomic rII 2.665   2.670 0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.750 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.860 0.005 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.475 0.006 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.737 0.006 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.516 0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.065 0.007 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
MgH magnesium monohydride rMgH 1.730   1.738 0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.663 0.008 1 2
GeO Germanium monoxide rOGe 1.625   1.633 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.546 0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.524 0.010 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.010 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.541 0.011 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.011 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.012 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.107 0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.270 0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.366 0.013 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.625 0.014 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.080 0.014 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.081 0.014 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.578 0.014 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.883 0.015 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.037 0.016 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.315 0.020 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.415 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.195 0.025 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.355 0.053 1 2
NaLi lithium sodium rLiNa 2.889   2.965 0.076 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.672 0.078 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.326 0.084 1 2
C4H10O Methyl propyl ether rCH 1.099   1.407 0.308 1 2
188 molecules.