National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at PBEPBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.220 -0.044 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.758 -0.017 1 2
C2H2O2 Ethanedial rCH 1.132   1.117 -0.015 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
C3H6O Propylene oxide rCC 1.513   1.503 -0.010 2 6
CH3COCl Acetyl Chloride rCH 1.105   1.096 -0.009 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.092 -0.007 1 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.007 4 5
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.527 -0.002 7 10
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H6 Cyclobutene rCC 1.517   1.516 -0.001 1 3
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
CH3ONO Methyl nitrite rCO 1.437   1.437 -0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 -0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CH2 Methylene rCH 1.085   1.085 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.220 0.001 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
HClO4 perchloric acid rHO 0.980   0.982 0.002 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.002 2 6
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.353 0.003 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.374 0.004 1 2
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.184 0.004 1 3
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 7
CH3CH2SH ethanethiol rCH 1.095   1.099 0.004 1 4
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C4H8 cyclobutane rCH 1.093   1.099 0.006 1 5
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.183 0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.101 0.006 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.417 0.006 1 2
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.099 0.007 1 3
O2+ diatomic oxygen cation rOO 1.116   1.123 0.007 1 2
CH3CH2SH ethanethiol rCH 1.092   1.099 0.007 1 5
ClCN chlorocyanogen rC#N 1.161   1.167 0.007 2 3
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
HO2 Hydroperoxy radical rOO 1.331   1.338 0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 8
FO Oxygen monofluoride rFO 1.354   1.361 0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
CH3CH2SH ethanethiol rCH 1.090   1.097 0.007 2 7
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
C2H2 Acetylene rCH 1.063   1.071 0.007 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
CH3OCHO methyl formate rCH 1.086   1.094 0.008 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.098 0.008 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.092 0.008 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.099 0.008 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.098 0.008 8 10
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.009 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.095 0.009 2 7
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.482 0.009 1 3
D2 Deuterium diatomic rDD 0.742   0.751 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
BN boron nitride rB=N 1.325   1.334 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.751 0.009 1 2
HD Deuterium hydride rDH 0.741   0.751 0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.397 0.009 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.276 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.089 0.010 2 5
C4H6 Methylenecyclopropane rCC 1.457   1.467 0.010 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.485 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.342 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
CH3OCHO methyl formate rCO 1.437   1.448 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.338 0.011 1 2
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.546 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.410 0.012 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
SiC silicon monocarbide rC-Si 1.722   1.734 0.012 1 2
HNCO Isocyanic acid rC=O 1.164   1.176 0.012 3 4
O2 Oxygen diatomic rO=O 1.208   1.220 0.012 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
C2 Carbon diatomic rC=C 1.243   1.255 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.706 0.013 1 2
CHONH2 formamide rNH 1.001   1.015 0.014 3 5
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.734 0.014 1 2
BrO Bromine monoxide rOBr 1.718   1.732 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.932 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 8 9
HOBr Hypobromous acid rOH 0.961   0.976 0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
CH3OCHO methyl formate rCO 1.334   1.350 0.016 2 3
As2 Arsenic diatomic rAs#As 2.103   2.119 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
F2O Difluorine monoxide rFO 1.405   1.421 0.016 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.291 0.017 1 2
LiO lithium oxide rLiO 1.688   1.705 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
P2 Phosphorus diatomic rP#P 1.893   1.911 0.017 1 2
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
C3H3NO Oxazole rCO 1.357   1.375 0.017 1 5
HO2 Hydroperoxy radical rOH 0.971   0.988 0.018 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
SiH3F monofluorosilane rSiH 1.476   1.494 0.018 1 3
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
P2H4 H2PPH2 rPH 1.414   1.432 0.018 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.482 0.018 1 2
BH Boron monohydride rBH 1.232   1.251 0.019 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.810 0.020 1 3
H2Se Hydrogen selenide rHSe 1.460   1.481 0.021 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.946 0.022 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.956 0.022 1 2
As4 Arsenic tetramer rAsAs 2.435   2.457 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.857 0.023 2 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.101 0.024 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.467 0.024 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.385 0.024 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.536 0.025 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
C2H Ethynyl radical rCH 1.047   1.072 0.025 1 3
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.536 0.026 1 2
CCl2O Phosgene rCCl 1.737   1.763 0.026 2 3
AlC Aluminum carbide rC=Al 1.955   1.981 0.026 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.639 0.027 1 3
GeH germylidene rHGe 1.588   1.616 0.028 1 2
PO Phosphorus monoxide rP=O 1.476   1.504 0.028 1 2
SiH Silylidyne rSiH 1.520   1.548 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.958 0.029 1 2
HOCl hypochlorous acid rClO 1.691   1.720 0.029 1 3
CCl2 dichloromethylene rCCl 1.711   1.741 0.029 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.792 0.030 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.166 0.030 1 2
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.660 0.032 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.032 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.537 0.033 1 2
SF Monosulfur monofluoride rSF 1.599   1.633 0.034 1 2
SO Sulfur monoxide rS=O 1.481   1.515 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.068 0.035 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.961 0.035 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.771 0.035 1 2
AlH aluminum monohydride rAlH 1.648   1.683 0.036 1 2
SSO Disulfur monoxide rS=O 1.456   1.493 0.036 1 2
SiH3F monofluorosilane rSiF 1.595   1.631 0.036 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.057 0.037 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.450 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.037 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.201 0.037 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.836 0.038 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.783 0.038 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.039 2 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.850 0.040 1 3
SiF silicon monofluoride rSiF 1.604   1.644 0.040 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.789 0.042 1 3
HNO3 Nitric acid rNO 1.406   1.448 0.042 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.697 0.043 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.173 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.044 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.769 0.048 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.647 0.051 1 3
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.458 0.054 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.599 0.060 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.645 0.060 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.527 0.060 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.783 0.070 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.723 0.082 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.690 0.087 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C3H3NO Oxazole rCH 1.075   1.392 0.317 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.416 0.329 1 2
C3H4 cyclopropene rCH 1.072   2.264 1.192 2 4
C3H4 cyclopropene rCH 1.088   2.481 1.393 1 6
270 molecules.