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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 CCSD=FULL/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.983 -0.094 1 2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.304 -0.025 1 4
HOI Hypoiodous acid rOI 1.994 ±0.000 1.970 -0.024 1 2
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
As4 Arsenic tetramer rAsAs 2.435   2.413 -0.022 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.574 -0.022 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.299 -0.021 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.273 -0.019 1 2
TeO Tellurium monoxide rO=Te 1.825   1.806 -0.019 1 2
F2 Fluorine diatomic rFF 1.412   1.393 -0.018 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.615 -0.017 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
HS+ sulfur monohydride cation rSH 1.374   1.358 -0.016 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.141 -0.016 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.592 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.088 -0.015 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.121 -0.015 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.594 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.643 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.013 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.638 -0.013 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.960 -0.013 1 2
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
HOCl hypochlorous acid rClO 1.697 ±0.001 1.685 -0.013 1 3
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.922 -0.012 1 2
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.688 -0.012 1 2
IF Iodine monofluoride rFI 1.910   1.897 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.635 -0.011 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.080 -0.011 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.767 -0.010 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.630 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.009 1 2
CH2CO Ketene rCH 1.083   1.074 -0.009 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.423 -0.009 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.966 -0.009 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.984 -0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.058 -0.008 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.959 -0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.545 -0.008 1 2
CN Cyano radical rC#N 1.172   1.164 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.090 -0.008 2 6
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.746 -0.007 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.246 -0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.450 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.006 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.151 -0.006 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.309 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.079 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
SF Monosulfur monofluoride rSF 1.599   1.594 -0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.006 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.155 -0.006 2 3
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.419 -0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
PN Phosphorus mononitride rP#N 1.491   1.486 -0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.270 -0.005 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.324 -0.005 1 2
SSO Disulfur monoxide rS=S 1.884   1.879 -0.005 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.572 -0.005 1 5
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.077 -0.005 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.457 -0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.541 -0.004 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.921 -0.004 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.080 -0.004 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.732 -0.004 1 2
HS- mercapto anion rSH 1.343   1.340 -0.003 1 2
C2H5I Ethyl iodide rHC 1.093   1.090 -0.003 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.086 -0.003 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
SO Sulfur monoxide rS=O 1.481   1.478 -0.003 1 2
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
PF2 Phosphorus difluoride rPF 1.579   1.577 -0.003 1 2
GeO Germanium monoxide rOGe 1.625   1.622 -0.002 1 2
CH Methylidyne rCH 1.120   1.118 -0.002 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.319 -0.002 1 2
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.508 -0.002 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.532 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.165 -0.001 1 2
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.001 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 -0.001 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
SiH3F monofluorosilane rSiF 1.595   1.594 -0.001 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.891 -0.001 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.694 -0.001 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.328 -0.001 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.929 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 0.000 1 2
S2 Sulfur diatomic rS=S 1.889   1.890 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.059 0.001 1 3
MgH magnesium monohydride rMgH 1.730   1.731 0.001 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.085 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.433 0.002 1 2
GeH germylidene rGeH 1.588   1.590 0.002 1 2
I2 Iodine diatomic rII 2.665   2.667 0.002 1 2
GeF Germanium monofluoride rFGe 1.745   1.748 0.003 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.472 0.003 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.778 0.003 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.514 0.003 1 2
BrO Bromine monoxide rOBr 1.718   1.721 0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.858 0.004 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.594 0.004 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.541 0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.713 0.004 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.659 0.004 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.735 0.005 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.067 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.264 0.006 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.874 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.144 0.007 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.008 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.619 0.008 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.173 0.009 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.524 0.010 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.077 0.010 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.078 0.012 1 4
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.365 0.012 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.405 0.014 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.310 0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.326 0.024 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.272 0.029 1 2
CaO Calcium monoxide rOCa 1.822   1.855 0.033 1 2
NaLi lithium sodium rLiNa 2.889   2.926 0.037 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.644 0.051 1 2
189 molecules.