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
NaF sodium fluoride rNaF 1.926 ±0.000 1.846 -0.080 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.003 -0.075 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.014 -0.037 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.527 -0.037 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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.756 -0.019 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
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.096 -0.015 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.013 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
KF Potassium Fluoride rKF 2.171 ±0.000 2.160 -0.011 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.549 -0.011 3 5
HS+ sulfur monohydride cation rHS 1.374   1.364 -0.010 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.283 -0.009 1 2
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
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.768 -0.006 1 3
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
LiO lithium oxide rLiO 1.688   1.683 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.476 -0.004 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
Si2 Silicon diatomic rSiSi 2.246   2.243 -0.003 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
SiC silicon monocarbide rC-Si 1.722   1.720 -0.002 1 2
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.711 -0.002 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.743 -0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.090 -0.000 1 3
CH2 Methylene rCH 1.085   1.085 -0.000 1 2
P2 Phosphorus diatomic rP#P 1.893   1.894 0.000 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.131 0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.827 0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.812 0.002 1 3
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
SiF silicon monofluoride rSiF 1.604   1.607 0.003 1 2
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
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.037 0.004 1 4
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
As4 Arsenic tetramer rAsAs 2.435   2.440 0.005 1 2
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
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
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
C2 Carbon diatomic rC=C 1.243   1.249 0.006 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.448 0.008 1 2
HS Mercapto radical rSH 1.341   1.349 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.605 0.009 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.989 0.009 6 8
SiH Silylidyne rSiH 1.520   1.530 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
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
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.485 0.012 1 3
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.171 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
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.015 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
Br2 Bromine diatomic rBrBr 2.281   2.297 0.015 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.491 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.709 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.603 0.017 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.492 0.017 1 2
CH3CH2CHO Propanal rCC 1.509   1.527 0.018 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.485 0.018 1 2
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
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.550 0.020 1 2
As2 Arsenic diatomic rAs#As 2.103   2.122 0.020 1 2
C5H8 Cyclopentene rCC 1.518   1.538 0.020 2 4
HClO4 perchloric acid rHO 0.980   1.001 0.021 3 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.896 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.022 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.557 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.437 0.023 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.689 0.023 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
H2Se Hydrogen selenide rHSe 1.460   1.484 0.024 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.916 0.024 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.437 0.024 1 2
CH3CH2CHO Propanal rCC 1.523   1.547 0.024 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.666 0.025 1 3
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.950 0.026 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.735 0.026 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.026 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.219 0.027 2 4
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
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.378 0.028 1 4
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
HO2 Hydroperoxy radical rOH 0.971   0.999 0.029 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.559 0.029 1 3
PO Phosphorus monoxide rP=O 1.476   1.505 0.029 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.529 0.029 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.165 0.029 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.955 0.030 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.554 0.030 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.194 0.031 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
AsH3 Arsine rHAs 1.511 ±0.000 1.542 0.031 1 2
SF Monosulfur monofluoride rSF 1.599   1.631 0.032 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.402 0.032 1 2
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
C3H6 Cyclopropane rCC 1.501   1.534 0.033 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.457 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.578 0.033 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.641 0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.562 0.034 1 3
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.503 0.034 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.574 0.035 1 5
BF3 Borane, trifluoro- rBF 1.307   1.342 0.035 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.970 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.936 0.036 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.602 0.037 3 4
GeH germylidene rHGe 1.588   1.626 0.038 1 2
IF Iodine monofluoride rFI 1.910   1.949 0.039 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
HOBr Hypobromous acid rOH 0.961   1.000 0.039 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.355 0.039 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.788 0.041 1 3
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.030 0.042 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.447 0.043 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.806 0.043 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.044 1 2
PO- phosphorus monoxide anion rOP 1.540   1.584 0.044 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.803 0.045 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.655 0.046 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.048 1 2
SO Sulfur monoxide rS=O 1.481   1.529 0.048 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.769 0.048 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.654 0.051 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.663 0.052 1 3
HOBr Hypobromous acid rBrO 1.834   1.886 0.052 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.704 0.052 1 2
C3H3NO Oxazole rCO 1.357   1.410 0.053 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.235 0.055 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.744 0.055 1 2
CCl2 dichloromethylene rCCl 1.711   1.768 0.057 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
I2 Iodine diatomic rII 2.665   2.725 0.060 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.061 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.568 0.061 1 2
F2 Fluorine diatomic rFF 1.412   1.474 0.062 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.384 0.063 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.204 0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.068 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.469 0.081 1 4
BrO Bromine monoxide rOBr 1.718   1.800 0.082 1 2
HO2 Hydroperoxy radical rOO 1.331   1.418 0.087 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.909 0.088 1 2
NaLi lithium sodium rLiNa 2.889   2.978 0.089 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.365 0.101 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
KH Potassium hydride rHK 2.243 ±0.001 2.387 0.144 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.207 0.205 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.261 0.221 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.889 0.223 1 2
C3H3NO Oxazole rCH 1.075   1.431 0.356 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.463 0.376 1 2
219 molecules.