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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 CISD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.083 -0.447 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.983 -0.094 1 2
Si2 Silicon diatomic rSiSi 2.246   2.158 -0.088 1 2
HNO3 Nitric acid rNO 1.406   1.355 -0.051 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.287 -0.042 1 4
F2 Fluorine diatomic rFF 1.412   1.371 -0.041 1 2
C2H2O2 Ethanedial rCH 1.132   1.093 -0.039 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.575 -0.032 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.086 -0.031 1 5
CN Cyano radical rC#N 1.172   1.143 -0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.406 -0.029 1 2
LiOH lithium hydroxide rOH 0.969   0.943 -0.026 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.617 -0.023 1 2
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.921 -0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.138 -0.021 1 2
HO2 Hydroperoxy radical rOO 1.331   1.311 -0.020 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.309 -0.020 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.739 -0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.020 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.678 -0.020 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.189 -0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.628 -0.018 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.735 -0.018 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.955 -0.018 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.517 -0.018 1 2
CH3CH2CHO Propanal rCH 1.105   1.087 -0.018 2 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.997 -0.017 1 2
CH3CH2CHO Propanal rCH 1.115   1.098 -0.017 3 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.098 -0.017 1 2
CH2NH Methanimine rCH 1.103   1.086 -0.017 1 3
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.150 -0.016 1 2
GeO Germanium monoxide rOGe 1.625   1.609 -0.016 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.142 -0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.531 -0.014 1 4
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH3CH2CHO Propanal rCH 1.096   1.082 -0.014 1 5
NO+ nitric oxide cation rN=O 1.066   1.052 -0.013 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.078 -0.013 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.583 -0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.005 -0.013 2 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.764 -0.013 1 4
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.078 -0.012 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.664 -0.012 1 2
CH2CO Ketene rC=O 1.162   1.151 -0.011 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.082 -0.011 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.083 -0.011 4 10
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.914 -0.011 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.011 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.618 -0.011 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.318 -0.010 1 3
SSO Disulfur monoxide rS=O 1.456   1.446 -0.010 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.543 -0.010 1 2
CF Fluoromethylidyne rCF 1.276   1.266 -0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.334 -0.010 2 3
PN Phosphorus mononitride rP#N 1.491   1.481 -0.010 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.411 -0.010 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.341 -0.010 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.214 -0.010 1 2
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.075 -0.010 1 2
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
HO2 Hydroperoxy radical rOH 0.971   0.961 -0.010 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.010 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.452 -0.010 1 2
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.081 -0.009 2 5
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
C3H6 Cyclopropane rCH 1.083   1.074 -0.009 1 4
N2 Nitrogen diatomic rN#N 1.098   1.089 -0.009 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.723 -0.008 1 2
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.416 -0.008 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.074 -0.008 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.687 -0.008 1 3
GeF Germanium monofluoride rFGe 1.745   1.737 -0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.084 -0.008 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.503 -0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.007 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.927 -0.007 1 2
SSO Disulfur monoxide rS=S 1.884   1.877 -0.007 2 3
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.265 -0.007 1 2
C2H2 Acetylene rC#C 1.203   1.196 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.083 -0.006 1 4
GeH germylidene rGeH 1.588   1.582 -0.006 1 2
SF Monosulfur monofluoride rSF 1.599   1.594 -0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.123 -0.006 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.641 -0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.769 -0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.081 -0.005 2 5
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.083 -0.005 4 6
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
BO boron monoxide rB=O 1.205   1.199 -0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.005 1 2
CS carbon monosulfide rC#S 1.535   1.530 -0.005 1 2
C2H2 Acetylene rCH 1.063   1.058 -0.005 1 3
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.004 1 2
Br2 Bromine diatomic rBrBr 2.281   2.277 -0.004 1 2
CH3CCH propyne rCH 1.060   1.056 -0.004 3 4
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.078 -0.004 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.073 -0.004 2 5
PF2 Phosphorus difluoride rPF 1.579   1.575 -0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.497 -0.004 1 2
DO Hydroxyl-d rDO 0.970   0.966 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.003 1 2
SO Sulfur monoxide rS=O 1.481   1.478 -0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.764 -0.003 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.081 -0.003 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.733 -0.003 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.507 -0.003 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.255 -0.003 1 2
C3O2 Carbon suboxide rC=O 1.146   1.144 -0.002 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.091 -0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.273 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
BH3 boron trihydride rBH 1.190   1.189 -0.001 1 2
NH Imidogen rNH 1.036   1.035 -0.001 1 2
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 -0.001 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
CH Methylidyne rCH 1.120   1.120 0.000 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.000 1 2
HS- mercapto anion rSH 1.343   1.344 0.000 1 2
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.515 0.000 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.432 0.001 1 2
DS Mercapto-d rSD 1.341   1.341 0.001 1 2
BH Boron monohydride rBH 1.232   1.233 0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
LiOH lithium hydroxide rLiO 1.582   1.584 0.002 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
BrO Bromine monoxide rOBr 1.718   1.721 0.003 1 2
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
SiH3F monofluorosilane rSiF 1.595   1.598 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.535 0.005 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.860 0.005 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.357 0.005 1 2
SiH Silylidyne rSiH 1.520   1.525 0.005 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.065 0.007 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.171 0.007 1 2
AlH aluminum monohydride rAlH 1.648   1.655 0.007 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.996 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.078 0.009 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.010 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.063 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.578 0.014 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.014 1 2
C3O2 Carbon suboxide rC=C 1.251   1.266 0.015 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.017 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.038 0.018 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.191 0.020 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.632 0.021 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.318 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.818 0.032 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.350 0.049 1 2
CaO Calcium monoxide rOCa 1.822   1.874 0.052 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.667 0.073 1 2
C4H10O Methyl propyl ether rCH 1.099   1.392 0.293 1 2
196 molecules.