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 CCD/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.649 -0.096 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.711 -0.063 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.889 -0.037 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.714 -0.032 1 2
C2H Ethynyl radical rC#C 1.217   1.193 -0.024 1 2
CN Cyano radical rC#N 1.172   1.148 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.529 -0.017 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.097 -0.014 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.549 -0.011 3 5
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.766 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
LiO lithium oxide rLiO 1.688   1.683 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.533 -0.003 1 5
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.346 -0.002 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.664 -0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2 Methylene rCH 1.085   1.085 -0.000 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 7
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
CH3ONO Methyl nitrite rCH 1.090   1.092 0.002 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
CuH Copper monohydride rHCu 1.463   1.465 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
C6H5OCH3 Anisole rCO 1.399   1.402 0.003 1 7
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.089 0.005 2 6
CH2NN diazomethane rHC 1.075   1.080 0.005 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.086 0.006 5 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.006 4 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.097 0.006 2 6
C2 Carbon diatomic rC=C 1.243   1.249 0.006 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.091 0.007 1 3
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
D2 Deuterium diatomic rDD 0.742   0.749 0.008 1 2
HD Deuterium hydride rDH 0.741   0.749 0.008 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.008 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.989 0.009 6 8
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
BN boron nitride rB=N 1.325   1.335 0.010 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
OCSe Carbonyl selenide rC=O 1.159   1.170 0.011 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
CH2NN diazomethane rN=N 1.139   1.155 0.016 2 3
CH2NN diazomethane rC=N 1.300   1.316 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.367 0.017 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.492 0.017 1 2
CH3CH2CHO Propanal rCC 1.509   1.527 0.018 2 3
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
C7H16 heptane rCC 1.534   1.553 0.019 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
C5H8 Cyclopentene rCC 1.518   1.538 0.020 2 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.240 0.021 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.391 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.560 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.494 0.024 1 2
CH3CH2CHO Propanal rCC 1.523   1.547 0.024 1 2
HS+ sulfur monohydride cation rHS 1.374   1.399 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.026 1 2
CH Methylidyne rCH 1.120   1.146 0.026 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.219 0.027 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.354 0.027 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.494 0.027 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.498 0.027 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.454 0.028 1 2
HO2 Hydroperoxy radical rOH 0.971   0.999 0.029 1 3
HClO4 perchloric acid rHO 0.980   1.009 0.029 3 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.559 0.029 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.503 0.030 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.536 0.031 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.566 0.032 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.430 0.032 1 3
C6H5OCH3 Anisole rCO 1.433   1.465 0.032 7 8
BeO beryllium oxide rBe=O 1.331   1.363 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.526 0.033 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.725 0.033 1 2
C3H6 Cyclopropane rCC 1.501   1.534 0.033 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.562 0.034 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.252 0.035 2 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.510 0.035 1 2
NH Imidogen rNH 1.036   1.071 0.035 1 2
BF3 Borane, trifluoro- rBF 1.307   1.342 0.035 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.512 0.036 5 6
C6H6 Fulvene rCC 1.470 ±0.004 1.506 0.036 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.602 0.037 3 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.355 0.039 1 3
HOBr Hypobromous acid rOH 0.961   1.001 0.040 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.333 0.041 1 2
H2Se Hydrogen selenide rHSe 1.460   1.501 0.041 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.552 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.012 0.042 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.042 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.044 1 2
CH3ONO Methyl nitrite rCO 1.437   1.482 0.045 1 2
PH phosphorus monohydride rPH 1.422   1.469 0.046 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.551 0.047 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.321 0.047 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.047 1 2
HS Mercapto radical rSH 1.341   1.388 0.047 1 2
DS Mercapto-d rSD 1.341   1.388 0.047 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.977 0.047 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.048 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.724 0.048 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.463 0.048 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.758 0.049 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.640 0.050 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.860 0.050 1 3
SiF silicon monofluoride rSiF 1.604   1.655 0.050 1 2
GeH germylidene rHGe 1.588   1.639 0.051 1 2
SiH Silylidyne rSiH 1.520   1.572 0.052 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
C3H3NO Oxazole rCO 1.357   1.410 0.053 1 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.256 0.054 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.236 0.054 6 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.235 0.055 1 3
H2CS Thioformaldehyde rC=S 1.611   1.668 0.058 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
CS carbon monosulfide rC#S 1.535   1.593 0.058 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.201 0.059 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.935 0.060 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.568 0.061 1 2
MgH magnesium monohydride rMgH 1.730   1.792 0.062 1 2
F2 Fluorine diatomic rFF 1.412   1.474 0.062 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.672 0.063 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.709 0.063 1 2
AlH aluminum monohydride rAlH 1.648   1.711 0.064 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.009 0.067 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.723 0.071 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.244 0.074 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.435 0.074 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.074 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.998 0.074 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.961 0.075 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.001 0.076 1 4
CH3I methyl iodide rCI 2.136 ±0.002 2.212 0.076 1 2
IF Iodine monofluoride rFI 1.910   1.987 0.077 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.673 0.077 1 3
SiC silicon monocarbide rC-Si 1.722   1.800 0.078 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.582 0.080 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.769 0.080 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.469 0.081 1 4
CH3ONO Methyl nitrite rNO 1.398   1.479 0.081 2 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.840 0.081 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.016 0.082 1 2
AlC Aluminum carbide rC=Al 1.955   2.039 0.084 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.524 0.084 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.808 0.087 1 2
HO2 Hydroperoxy radical rOO 1.331   1.418 0.087 1 2
HOBr Hypobromous acid rBrO 1.834   1.922 0.088 2 3
AlN Aluminum nitride rN#Al 1.786   1.875 0.089 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.262 0.091 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.596 0.096 1 2
BrO Bromine monoxide rOBr 1.718   1.815 0.097 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
SF Monosulfur monofluoride rSF 1.599   1.697 0.098 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.685 0.100 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.121 0.100 1 2
PO Phosphorus monoxide rP=O 1.476   1.577 0.101 1 2
NaLi lithium sodium rLiNa 2.889   2.991 0.102 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.568 0.102 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.079 0.103 1 2
O2 Oxygen diatomic rO=O 1.208   1.311 0.104 1 2
O2+ diatomic oxygen cation rOO 1.116   1.223 0.107 1 2
As2 Arsenic diatomic rAs#As 2.103   2.210 0.107 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.552 0.109 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.651 0.112 1 5
P2 Phosphorus diatomic rP#P 1.893   2.006 0.113 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.658 0.113 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.169 0.118 1 2
SO Sulfur monoxide rS=O 1.481   1.600 0.119 1 2
PO- phosphorus monoxide anion rOP 1.540   1.662 0.122 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.540 0.127 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.841 0.128 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.741 0.130 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.214 0.136 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.307 0.143 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.643 0.146 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.683 0.153 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.918 0.156 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.190 0.157 1 4
KH Potassium hydride rHK 2.243 ±0.001 2.405 0.163 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.293 0.163 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.429 0.164 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.911 0.164 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.346 0.180 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.790 0.187 1 3
CCl2 dichloromethylene rCCl 1.711   1.899 0.188 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.846 0.205 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.208 0.206 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.880 0.213 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.041 0.216 1 2
As4 Arsenic tetramer rAsAs 2.435   2.652 0.217 1 2
SCl sulfur monochloride rSCl 1.975   2.196 0.221 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.645 0.231 1 2
Br2 Bromine diatomic rBrBr 2.281   2.513 0.232 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.203 0.236 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.559 0.238 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.648 0.244 1 4
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.716 0.247 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.390 0.254 1 2
CaCl calcium monochloride rClCa 2.437   2.700 0.264 1 2
I2 Iodine diatomic rII 2.665   2.949 0.283 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.279 0.291 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.210 0.318 1 2
C3H3NO Oxazole rCH 1.075   1.431 0.356 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.403 0.363 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.463 0.376 1 2
265 molecules.