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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 M06-2X/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
Na2 Sodium diatomic rNaNa 3.079   2.947 -0.132 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.969 -0.109 1 2
NaLi lithium sodium rLiNa 2.889   2.825 -0.064 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.460 -0.055 4 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.557 -0.039 1 2
CH3ONO Methyl nitrite rNO 1.398   1.362 -0.036 2 6
NH2F monofluoroamine rNF 1.433   1.400 -0.033 1 2
HNO3 Nitric acid rNO 1.406   1.377 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.086 -0.026 1 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.671 -0.026 1 3
O2+ diatomic oxygen cation rOO 1.116   1.092 -0.024 1 2
CaO Calcium monoxide rOCa 1.822   1.798 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.089 -0.022 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
PN Phosphorus mononitride rP#N 1.491   1.471 -0.020 1 2
CN Cyano radical rC#N 1.172   1.152 -0.020 1 2
O2 Oxygen diatomic rO=O 1.208   1.188 -0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
SO+ sulfur monoxide cation rO=S 1.424   1.407 -0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.143 -0.016 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
PS phosphorus sulfide rP=S 1.900   1.885 -0.015 1 2
CH2NN diazomethane rN=N 1.139   1.124 -0.015 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
SSO Disulfur monoxide rS=S 1.884   1.871 -0.014 2 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.239 -0.013 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
H2CS Thioformaldehyde rC=S 1.611   1.597 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
CF Fluoromethylidyne rCF 1.276   1.263 -0.013 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.376 -0.012 1 4
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
N2 Nitrogen diatomic rN#N 1.098   1.086 -0.011 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.146 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
SSO Disulfur monoxide rS=O 1.456   1.446 -0.011 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.629 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
C2H3Cl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.525 -0.010 1 2
CH3ONO Methyl nitrite rCO 1.437   1.427 -0.010 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.010 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CH2CO Ketene rC=O 1.162   1.153 -0.009 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.173 -0.009 6 7
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
C2H2 Acetylene rC#C 1.203   1.194 -0.009 1 2
PO Phosphorus monoxide rP=O 1.476   1.467 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
CCl2O Phosgene rC=O 1.177   1.169 -0.008 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.669 -0.008 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.502 -0.007 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
PH phosphorus monohydride rPH 1.422   1.416 -0.007 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.588 -0.007 1 2
BrO Bromine monoxide rOBr 1.718   1.711 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.936 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.160 -0.006 1 2
PO- phosphorus monoxide anion rOP 1.540   1.534 -0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.784 -0.006 1 3
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
S2 Sulfur diatomic rS=S 1.889   1.884 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.924 -0.005 1 2
CH3OCHO methyl formate rCH 1.101   1.096 -0.005 3 8
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.340 -0.005 2 3
SO Sulfur monoxide rS=O 1.481   1.476 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.132 -0.004 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
CH3OCHO methyl formate rCO 1.334   1.330 -0.004 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.199 -0.004 2 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
CH Methylidyne rCH 1.120   1.116 -0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.596 -0.004 1 2
Br2 Bromine diatomic rBrBr 2.281   2.277 -0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.643 -0.003 1 2
GeO Germanium monoxide rOGe 1.625   1.621 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.052 -0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.765 -0.002 1 4
CH3OCHO methyl formate rCH 1.086   1.084 -0.002 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.019 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
SCl sulfur monochloride rSCl 1.975   1.974 -0.001 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.503 -0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
CH2NN diazomethane rCH 1.075   1.074 -0.001 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.091 -0.001 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.329 0.000 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.000 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
H2O Water rOH 0.958 ±0.000 0.958 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.091 0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
CCl2O Phosgene rCCl 1.737   1.738 0.001 2 3
C2H3Cl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
SiH2F2 difluorosilane rSiH 1.462   1.463 0.002 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
PF5 Phosphorus pentafluoride rPF 1.534   1.536 0.002 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.548 0.003 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.677 0.004 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
C3O2 Carbon suboxide rC=O 1.146   1.150 0.004 2 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
HBr+ hydrogen bromide cation rHBr 1.448   1.453 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
PF2 Phosphorus difluoride rPF 1.579   1.585 0.006 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.057 0.006 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.713 0.007 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.040 0.007 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.007 1 2
GeH germylidene rGeH 1.588   1.596 0.008 1 2
SiH3F monofluorosilane rSiF 1.595   1.602 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.009 1 2
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
MgH magnesium monohydride rMgH 1.730   1.739 0.009 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.603 0.013 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.680 0.015 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.082 0.015 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.746 0.015 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.019 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.184 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.536 0.022 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.566 0.036 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.392 0.040 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
C4H10O Methyl propyl ether rCH 1.099   1.400 0.301 1 2
191 molecules.