National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CID/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.096 -0.123 1 2
CuH Copper monohydride rHCu 1.463   1.422 -0.041 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.707 -0.038 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.525 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
CN Cyano radical rC#N 1.172   1.156 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.966 -0.014 6 8
CH3CH2CHO Propanal rCH 1.115   1.101 -0.014 3 10
C2H Ethynyl radical rC#C 1.217   1.203 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.081 -0.009 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.083 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.114 -0.001 1 2
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
CH2 Methylene rCH 1.085   1.087 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.473 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
BH+ boron monohydride cation rHB 1.215   1.218 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
NH2CONH2 Urea rNH 0.998   1.002 0.004 4 8
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.067 0.004 4 5
C2H2 Acetylene rCH 1.063   1.069 0.005 1 3
BN boron nitride rB=N 1.325   1.330 0.005 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.076 0.006 1 2
HClO4 perchloric acid rHO 0.980   0.986 0.006 3 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.933 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.232 0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.981 0.010 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
FO Oxygen monofluoride rFO 1.354   1.366 0.012 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.704 0.012 1 2
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.439 0.013 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
N3 azide radical rNN 1.181   1.195 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.494 0.014 1 2
C2 Carbon diatomic rC=C 1.243   1.257 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.015 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.491 0.016 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.465 0.016 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.285 0.017 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.552 0.017 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.581 0.018 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.184 0.018 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.570 0.019 3 6
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.021 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.533 0.022 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.199 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.993 0.023 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.350 0.024 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.026 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.944 0.027 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.944 0.027 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.803 0.028 1 2
SH+ sulfur monohydride cation rHS 1.374   1.402 0.028 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.042 0.028 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.537 0.028 2 3
O2+ diatomic oxygen cation rOO 1.116   1.145 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.706 0.029 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.444 0.030 1 2
BH Boron monohydride rBH 1.232   1.263 0.030 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.376 0.033 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.809 0.035 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.327 0.035 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.472 0.037 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.387 0.037 1 4
As2 Arsenic diatomic rAs#As 2.103   2.140 0.037 1 2
GeH germylidene rHGe 1.588   1.625 0.037 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.355 0.040 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.412 0.042 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.984 0.042 1 2
C3H3NO Oxazole rCO 1.357   1.400 0.042 1 5
OH- hydroxide anion rOH 0.964   1.007 0.043 1 2
O2 Oxygen diatomic rO=O 1.208   1.250 0.043 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.361 0.045 1 3
BF3 Borane, trifluoro- rBF 1.307   1.353 0.046 1 2
LiO lithium oxide rLiO 1.688   1.735 0.046 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.323 0.048 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.307 0.049 1 2
SH Mercapto radical rSH 1.341   1.392 0.051 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.928 0.053 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.979 0.055 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.443 0.056 1 4
CS carbon monosulfide rC#S 1.535   1.592 0.057 1 2
HO2 Hydroperoxy radical rOO 1.331   1.388 0.057 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.563 0.059 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.796 0.060 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.060 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.986 0.061 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.808 0.063 1 2
SiH Silylidyne rSiH 1.520   1.584 0.064 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.506 0.066 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.720 0.068 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.336 0.070 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.667 0.072 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.124 0.072 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.588 0.073 4 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.848 0.074 1 3
F2 Fluorine diatomic rFF 1.412   1.486 0.074 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.009 0.075 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.889 0.079 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.162 0.081 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.613 0.083 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.264 0.084 1 2
AlC Aluminum carbide rC=Al 1.955   2.042 0.087 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.689 0.087 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.835 0.088 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.449 0.088 1 2
Li2 Lithium diatomic rLiLi 2.673   2.762 0.089 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.858 0.096 1 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.267 0.096 1 2
P2 Phosphorus diatomic rP#P 1.893   1.990 0.097 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.363 0.099 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.822 0.101 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.860 0.101 1 2
BrO Bromine monoxide rOBr 1.718   1.821 0.103 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.694 0.104 1 2
HOBr Hypobromous acid rBrO 1.834   1.939 0.105 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.131 0.110 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.760 0.114 1 2
AlN Aluminum nitride rN#Al 1.786   1.908 0.122 1 2
P2+ phosphorus dimer cation rPP 1.986   2.110 0.124 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.203 0.125 1 2
Si2 Silicon diatomic rSiSi 2.246   2.378 0.132 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.821 0.132 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.558 0.134 1 2
SO Sulfur monoxide rS=O 1.481   1.615 0.134 1 2
PO- phosphorus monoxide anion rOP 1.540   1.674 0.134 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.577 0.134 1 2
SF Monosulfur monofluoride rSF 1.599   1.735 0.135 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.173 0.136 1 2
PS phosphorus sulfide rP=S 1.900   2.039 0.139 1 2
CCl2 dichloromethylene rCCl 1.711   1.851 0.140 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.645 0.145 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.559 0.146 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.733 0.148 1 3
As4 Arsenic tetramer rAsAs 2.435   2.583 0.148 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.314 0.150 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.396 0.153 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.701 0.156 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.191 0.158 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.980 0.159 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.988 0.163 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.807 0.166 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.783 0.172 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.311 0.180 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.861 0.195 1 2
SCl sulfur monochloride rSCl 1.975   2.174 0.199 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.202 0.200 1 2
Br2 Bromine diatomic rBrBr 2.281   2.497 0.216 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.365 0.229 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.239 0.251 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.153 0.262 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.749 0.335 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.746 0.342 1 4
C3H3NO Oxazole rCH 1.075   1.420 0.345 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.447 0.360 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.417 0.377 1 3
190 molecules.