National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CID/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.000 -0.078 1 2
HNO3 Nitric acid rNO 1.406   1.362 -0.044 1 2
PS phosphorus sulfide rP=S 1.900   1.859 -0.041 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.298 -0.031 1 4
CN Cyano radical rC#N 1.172   1.144 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
HO2 Hydroperoxy radical rOO 1.331   1.313 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
O2 Oxygen diatomic rO=O 1.208   1.193 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.399 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.003 -0.012 1 2
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.743 -0.010 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.598 -0.009 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.320 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
NO+ nitric oxide cation rN=O 1.066   1.061 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH2CO Ketene rC=O 1.162   1.159 -0.003 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.002 1 4
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.533 -0.002 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.327 -0.001 1 3
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.420 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
HeH+ Helium hydride cation rHHe 0.790   0.789 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.942 0.000 1 2
GeO Germanium monoxide rOGe 1.625   1.625 0.000 1 2
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
As4 Arsenic tetramer rAsAs 2.435   2.436 0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.697 0.002 1 3
HS+ sulfur monohydride cation rSH 1.374   1.376 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.451 0.002 1 2
CF Fluoromethylidyne rCF 1.276   1.279 0.002 1 2
CH2CO Ketene rCH 1.083   1.085 0.002 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.084 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C3H8 Propane rCH 1.096   1.101 0.005 1 4
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.095 0.005 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.103 0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.172 0.006 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.931 0.006 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.646 0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.091 0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
SiH2F2 difluorosilane rSiH 1.462   1.468 0.007 1 4
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.260 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.509 0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.008 1 2
CS carbon monosulfide rC#S 1.535   1.543 0.008 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.775 0.008 1 4
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
MgH magnesium monohydride rMgH 1.730   1.739 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
GeH germylidene rGeH 1.588   1.597 0.009 1 2
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.099 0.010 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.010 1 2
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
C2H2 Acetylene rC#C 1.203   1.213 0.011 1 2
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.088 0.011 2 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.011 1 2
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.527 0.012 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.094 0.012 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.722 0.013 1 3
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.090 0.014 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.788 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.477 0.015 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.439 0.015 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.172 0.015 1 2
LiOH lithium hydroxide rLiO 1.582   1.597 0.015 1 2
SiH Silylidyne rSiH 1.520   1.536 0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.439 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.715 0.017 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.018 1 2
CH Methylidyne rCH 1.120   1.138 0.018 1 2
HS- mercapto anion rSH 1.343   1.362 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
SSO Disulfur monoxide rS=O 1.456   1.476 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.617 0.022 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.586 0.022 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.754 0.023 1 2
GeF Germanium monofluoride rFGe 1.745   1.768 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
S2 Sulfur diatomic rS=S 1.889   1.915 0.026 1 2
SO Sulfur monoxide rS=O 1.481   1.508 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.031 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.127 0.031 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.577 0.032 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.035 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.087 0.036 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
Br2 Bromine diatomic rBrBr 2.281   2.318 0.037 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.390 0.038 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.097 0.038 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.635 0.039 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.175 0.039 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.895 0.040 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.040 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.031 0.043 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
PF2 Phosphorus difluoride rPF 1.579   1.624 0.045 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.107 0.045 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.048 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.580 0.050 1 2
SiH3F monofluorosilane rSiF 1.595   1.646 0.051 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.346 0.051 1 2
CaO Calcium monoxide rOCa 1.822   1.876 0.054 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.645 0.055 1 2
BrO Bromine monoxide rOBr 1.718   1.775 0.057 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.229 0.058 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.360 0.059 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.670 0.059 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.081 0.060 1 2
AlN Aluminum nitride rN#Al 1.786   1.854 0.068 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.680 0.086 1 2
C4H10O Methyl propyl ether rCH 1.099   1.397 0.298 1 2
185 molecules.