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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 B2PLYP=FULLultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.005 -0.072 1 2
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.100 -0.011 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.095 -0.010 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
NH2F monofluoroamine rNF 1.433   1.429 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.408 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.514 -0.001 4 5
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.479 -0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.437 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.973 0.000 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.015 0.000 1 2
C8H8 cubane rCH 1.097   1.097 0.000 1 9
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.536 0.001 1 2
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH3OCHO methyl formate rCO 1.437   1.439 0.002 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.390 0.002 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
NH2BHNH2 diaminoborane rNH 1.005 ±0.005 1.009 0.004 3 5
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.100 0.006 1 4
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
H2CSe Selenoformaldehyde rC=Se 1.753   1.759 0.006 1 2
CCl2O Phosgene rC=O 1.177   1.182 0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.098 0.007 1 2
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
C3H8 Propane rCH 1.096   1.104 0.008 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.098 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.261 0.008 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.099 0.008 2 5
CH3ONO Methyl nitrite rN=O 1.182   1.190 0.008 6 7
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.094 0.009 1 2
CH3NO nitrosomethane rCH 1.092   1.101 0.009 1 5
CH3ONO Methyl nitrite rNO 1.398   1.407 0.009 2 6
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.108 0.009 2 6
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.534 0.009 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.009 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.009 1 3
CH2NN diazomethane rN=N 1.139   1.149 0.010 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.010 1 4
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.355 0.010 2 3
O2 Oxygen diatomic rO=O 1.208   1.218 0.010 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.102 0.010 3 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.010 1 2
CH2NN diazomethane rCH 1.075   1.085 0.010 1 4
CH3OCHO methyl formate rCO 1.334   1.345 0.011 2 3
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.011 2 7
C2H3Cl Ethene, chloro- rCH 1.079   1.090 0.011 2 5
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.102 0.012 1 3
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.340 0.012 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.013 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.089 0.013 1 3
H2CS Thioformaldehyde rC=S 1.611   1.623 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.577 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.742 0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.722 0.013 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
NH2BHNH2 diaminoborane rBH 1.193 ±0.001 1.207 0.014 1 2
CN Cyano radical rC#N 1.172   1.186 0.014 1 2
GeH germylidene rGeH 1.588   1.603 0.015 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
SiH2F2 difluorosilane rSiH 1.462   1.477 0.015 1 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.102 0.016 3 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.958 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
CH Methylidyne rCH 1.120   1.136 0.016 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
PH phosphorus monohydride rPH 1.422   1.439 0.017 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.101 0.017 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.332 0.017 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.951 0.017 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.786 0.019 1 4
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.020 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.697 0.020 1 2
NaLi lithium sodium rLiNa 2.889   2.910 0.021 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.797 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.462 0.027 1 2
C3O2 Carbon suboxide rC=O 1.146   1.173 0.027 2 4
CCl2O Phosgene rCCl 1.737   1.764 0.027 2 3
PN Phosphorus mononitride rP#N 1.491   1.520 0.029 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.302 0.030 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.188 0.031 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.197 0.031 1 2
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.456 0.032 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.764 0.033 1 2
GeF Germanium monofluoride rFGe 1.745   1.778 0.033 1 2
GeO Germanium monoxide rOGe 1.625   1.658 0.033 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.963 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.733 0.036 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.210 0.039 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.041 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.619 0.042 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.552 0.042 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.206 0.042 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.682 0.043 1 2
CaO Calcium monoxide rOCa 1.822   1.865 0.043 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.076 0.043 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.898 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.098 0.044 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.065 0.044 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.397 0.044 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.690 0.044 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.803 0.045 1 2
S2 Sulfur diatomic rS=S 1.889   1.934 0.045 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
PO Phosphorus monoxide rP=O 1.476   1.523 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
SF Monosulfur monofluoride rSF 1.599   1.648 0.049 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.112 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.581 0.051 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.118 0.051 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.707 0.053 1 2
SO Sulfur monoxide rS=O 1.481   1.535 0.054 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.589 0.055 1 2
SSO Disulfur monoxide rS=O 1.456   1.512 0.056 1 2
SiH3F monofluorosilane rSiF 1.595   1.651 0.056 1 2
PF2 Phosphorus difluoride rPF 1.579   1.636 0.057 1 2
SSO Disulfur monoxide rS=S 1.884   1.944 0.060 2 3
PO- phosphorus monoxide anion rOP 1.540   1.601 0.061 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.608 0.063 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.654 0.064 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
168 molecules.