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 CCSD=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaH sodium hydride rNaH 1.887 ±0.000 1.762 -0.124 1 2
Na2 Sodium diatomic rNaNa 3.079   2.965 -0.114 1 2
NaLi lithium sodium rLiNa 2.889   2.813 -0.076 1 2
Li2 Lithium diatomic rLiLi 2.673   2.623 -0.050 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.499 -0.036 1 2
GeH germylidene rGeH 1.588   1.555 -0.033 1 2
HNO3 Nitric acid rNO 1.406   1.375 -0.031 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.824 -0.031 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.747 -0.028 1 2
AlC Aluminum carbide rC=Al 1.955   1.928 -0.027 1 2
LiOH lithium hydroxide rOH 0.969   0.944 -0.026 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.572 -0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.389 -0.023 1 2
HOBr Hypobromous acid rBrO 1.834   1.811 -0.023 2 3
AlBr Aluminum monobromide rAlBr 2.295   2.272 -0.023 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.453 -0.022 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.585 -0.022 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.504 -0.021 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.110 -0.020 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.018 1 2
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
HF+ hydrogen fluoride cation rHF 1.014   0.997 -0.018 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.060 -0.018 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.757 -0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.608 -0.017 1 2
GeF Germanium monofluoride rFGe 1.745   1.728 -0.017 1 2
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.498 -0.017 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.681 -0.017 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.623 -0.017 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.102 -0.017 1 3
OCSe Carbonyl selenide rC=O 1.159   1.143 -0.016 1 2
C2H Ethynyl radical rC#C 1.217   1.200 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
SiC silicon monocarbide rCSi 1.722   1.706 -0.016 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.636 -0.016 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
FO Oxygen monofluoride rFO 1.354   1.339 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.142 -0.015 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.738 -0.015 1 2
BeO beryllium oxide rBe=O 1.331   1.316 -0.015 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.959 -0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.722 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.717 -0.014 1 2
CH3CH2CHO Propanal rCH 1.105   1.091 -0.014 2 8
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.998 -0.014 1 2
SiH3Cl chlorosilane rSiH 1.475   1.461 -0.014 1 3
B2H6 Diborane rBH 1.320   1.306 -0.014 1 3
O2+ diatomic oxygen cation rOO 1.116   1.103 -0.014 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.745 -0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.153 -0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.463 -0.013 1 3
O2 Oxygen diatomic rO=O 1.208   1.194 -0.013 1 2
CH3CH2CHO Propanal rCH 1.115   1.102 -0.013 3 10
N3 azide radical rNN 1.181   1.168 -0.013 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
HO2 Hydroperoxy radical rOO 1.331   1.318 -0.013 1 2
PS phosphorus sulfide rP=S 1.900   1.887 -0.013 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.653 -0.013 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.013 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
H2Se Hydrogen selenide rSeH 1.460   1.448 -0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.468 -0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.724 -0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.570 -0.012 1 2
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
CN Cyano radical rC#N 1.172   1.160 -0.012 1 2
BN boron nitride rB=N 1.325   1.313 -0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.665 -0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.914 -0.011 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.007 -0.011 2 6
CF Fluoromethylidyne rCF 1.276   1.265 -0.011 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.079 -0.011 1 3
NO+ nitric oxide cation rN=O 1.066   1.055 -0.011 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.018 -0.011 1 2
SiH Silylidyne rSiH 1.520   1.509 -0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.923 -0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
Br2 Bromine diatomic rBrBr 2.281   2.271 -0.010 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.585 -0.010 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.494 -0.010 1 2
CH2CO Ketene rCH 1.083   1.073 -0.010 1 4
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.685 -0.010 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.106 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.009 1 2
PN Phosphorus mononitride rP#N 1.491   1.482 -0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
LiO lithium oxide rLiO 1.688   1.680 -0.009 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
CH2CO Ketene rC=O 1.162   1.154 -0.008 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.545 -0.008 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.688 -0.008 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.345 -0.008 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.454 -0.008 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.452 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.008 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.489 -0.008 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.621 -0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.449 -0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.170 -0.007 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.007 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.417 -0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.091 -0.007 1 2
P2 Phosphorus diatomic rP#P 1.893   1.887 -0.007 1 2
BO boron monoxide rB=O 1.205   1.198 -0.007 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.078 -0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.455 -0.007 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.006 1 2
SF Monosulfur monofluoride rSF 1.599   1.593 -0.006 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.571 -0.006 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.504 -0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.558 -0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.076 -0.006 1 4
HO2 Hydroperoxy radical rOH 0.971   0.965 -0.006 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.006 1 2
BrO Bromine monoxide rOBr 1.718   1.712 -0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.470 -0.005 1 2
SSO Disulfur monoxide rS=S 1.884   1.879 -0.005 2 3
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
SiF silicon monofluoride rSiF 1.604   1.599 -0.005 1 2
C2H2 Acetylene rC#C 1.203   1.198 -0.005 1 2
CH Methylidyne rCH 1.120   1.115 -0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.346 -0.005 1 4
OH- hydroxide anion rOH 0.964   0.959 -0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.762 -0.005 1 4
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
SiH3F monofluorosilane rSiF 1.595   1.590 -0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.324 -0.004 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.159 -0.004 1 2
CaO Calcium monoxide rOCa 1.822   1.818 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.925 -0.004 1 2
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
SO Sulfur monoxide rS=O 1.481   1.477 -0.004 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.132 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
PH phosphorus monohydride rPH 1.422   1.418 -0.004 1 2
CHONH2 formamide rNH 1.001   0.997 -0.004 3 6
PF2 Phosphorus difluoride rPF 1.579   1.575 -0.004 1 2
C2 Carbon diatomic rC=C 1.243   1.239 -0.004 1 2
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.167 -0.003 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.531 -0.003 1 2
BF3 Borane, trifluoro- rBF 1.307   1.304 -0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.889 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.083 -0.003 2 5
HOBr Hypobromous acid rOH 0.961   0.958 -0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.080 -0.003 1 3
MgH magnesium monohydride rMgH 1.730   1.727 -0.003 1 2
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.528 -0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
HS Mercapto radical rSH 1.341   1.339 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.076 -0.001 2 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.589 -0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.001 1 3
S2 Sulfur diatomic rS=S 1.889   1.888 -0.001 1 2
CHONH2 formamide rNH 1.001   1.000 -0.001 3 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.020 -0.001 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.301 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
B2 Boron diatomic rBB 1.590   1.590 0.000 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.326 0.000 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.059 0.000 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.084 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.052 0.001 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.097 0.001 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.006 0.003 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.016 0.003 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.065 0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.991 0.004 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.616 0.006 1 2
SCl sulfur monochloride rSCl 1.975   1.982 0.006 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.075 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.081 0.012 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.735 0.021 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.382 0.021 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.616 0.022 1 2
199 molecules.