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 PBEPBE/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaF sodium fluoride rNaF 1.926 ±0.000 1.841 -0.085 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.431 -0.071 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.739 -0.036 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.537 -0.026 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.147 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.257 -0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.163 -0.007 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.104 -0.007 3 4
C6H5OCH3 Anisole rCO 1.399   1.395 -0.004 1 7
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.357 -0.003 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.088 -0.002 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.346 0.001 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.777 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.004 1 2
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
SH+ sulfur monohydride cation rHS 1.374   1.379 0.005 1 2
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.097 0.007 1 2
BH+ boron monohydride cation rHB 1.215   1.222 0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.187 0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.109 0.007 1 7
CH2PH H2CPH rCH 1.090 ±0.015 1.098 0.008 1 4
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C6H6 Fulvene rCH 1.080 ±0.005 1.089 0.009 5 11
C4H8 cyclobutane rCH 1.093   1.103 0.009 1 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.446 0.010 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.303 0.011 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.367 0.012 3 5
H2 Hydrogen diatomic rHH 0.741   0.753 0.012 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.833 0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
D2 Deuterium diatomic rDD 0.742   0.754 0.012 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
HD Deuterium hydride rDH 0.741   0.754 0.012 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.108 0.013 1 4
C7H16 heptane rCC 1.534   1.547 0.013 1 2
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
P2+ phosphorus dimer cation rPP 1.986   1.999 0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.484 0.013 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.098 0.014 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.123 0.015 1 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.284 0.015 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.492 0.016 5 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.098 0.016 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.034 0.016 2 6
P2 Phosphorus diatomic rP#P 1.893   1.910 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.104 0.018 3 5
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.019 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.489 0.019 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.097 0.020 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.845 0.020 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.765 0.020 1 2
CHONH2 formamide rNH 1.001   1.022 0.021 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.296 0.021 1 2
SH Mercapto radical rSH 1.341   1.363 0.022 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.714 0.022 1 2
CN Cyano radical rC#N 1.172   1.194 0.022 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.055 0.022 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.495 0.022 1 3
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.491 0.022 1 2
CHONH2 formamide rNH 1.001   1.024 0.023 3 5
As2 Arsenic diatomic rAs#As 2.103   2.126 0.023 1 2
C2 Carbon diatomic rC=C 1.243   1.266 0.023 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.498 0.023 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.464 0.024 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.024 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.670 0.024 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.005 0.025 6 8
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.900 0.025 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.245 0.026 1 4
C2H Ethynyl radical rCH 1.047   1.072 0.026 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.813 0.027 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.532 0.028 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.562 0.028 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.064 0.028 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.442 0.028 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.962 0.028 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.205 0.028 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.379 0.029 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.573 0.029 3 4
SiH Silylidyne rSiH 1.520   1.549 0.029 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.195 0.029 2 3
BeH beryllium monohydride rBeH 1.343   1.374 0.032 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.430 0.032 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.562 0.032 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.033 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.769 0.033 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.843 0.033 1 3
H2Se Hydrogen selenide rHSe 1.460   1.493 0.033 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.170 0.034 1 2
OCSe Carbonyl selenide rC=O 1.159   1.193 0.034 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
C6H5OCH3 Anisole rCO 1.433   1.468 0.035 7 8
NO+ nitric oxide cation rN=O 1.066   1.102 0.036 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.166 0.036 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.151 0.036 1 2
AlC Aluminum carbide rC=Al 1.955   1.992 0.036 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.229 0.037 2 4
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
BH Boron monohydride rBH 1.232   1.271 0.038 1 2
HClO4 perchloric acid rHO 0.980   1.019 0.039 3 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
N3 azide radical rNN 1.181   1.221 0.040 1 2
I2 Iodine diatomic rII 2.665   2.706 0.040 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.642 0.041 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.553 0.042 1 2
BF3 Borane, trifluoro- rBF 1.307   1.349 0.042 1 2
BN boron nitride rB=N 1.325   1.367 0.042 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.486 0.043 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.114 0.044 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.696 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.721 0.045 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.654 0.045 1 2
B2 Boron diatomic rBB 1.590   1.635 0.045 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.543 0.046 1 2
BeO beryllium oxide rBe=O 1.331   1.378 0.047 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.265 0.048 2 5
H2O Water rOH 0.958 ±0.000 1.008 0.050 1 2
IF Iodine monofluoride rFI 1.910   1.960 0.050 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.943 0.051 1 2
GeH germylidene rHGe 1.588   1.640 0.052 1 2
PO Phosphorus monoxide rP=O 1.476   1.528 0.052 1 2
SF Monosulfur monofluoride rSF 1.599   1.652 0.052 1 2
C3H3NO Oxazole rCO 1.357   1.410 0.052 1 5
HO2 Hydroperoxy radical rOH 0.971   1.024 0.053 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.189 0.053 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.812 0.053 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.477 0.053 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.640 0.054 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.467 0.055 1 2
HOBr Hypobromous acid rOH 0.961   1.016 0.055 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.219 0.056 1 2
HOBr Hypobromous acid rBrO 1.834   1.891 0.057 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.078 0.057 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.558 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.046 0.058 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.473 0.059 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.990 0.060 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.202 0.060 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.979 0.061 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.978 0.062 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.386 0.066 1 2
NaLi lithium sodium rLiNa 2.889   2.955 0.066 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.613 0.068 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.083 0.069 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.271 0.069 2 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.048 0.072 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.834 0.072 1 3
PO- phosphorus monoxide anion rOP 1.540   1.612 0.072 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
SO Sulfur monoxide rS=O 1.481   1.555 0.074 1 2
Cu2 Copper dimer rCuCu 2.220   2.295 0.075 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.742 0.075 1 2
BrO Bromine monoxide rOBr 1.718   1.794 0.076 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.484 0.080 1 4
KH Potassium hydride rHK 2.243 ±0.001 2.322 0.080 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.047 0.080 1 2
Li2 Lithium diatomic rLiLi 2.673   2.753 0.080 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.470 0.083 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.830 0.083 1 3
FO Oxygen monofluoride rFO 1.354   1.439 0.085 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.807 0.086 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.778 0.089 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.737 0.096 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.709 0.098 1 2
HO2 Hydroperoxy radical rOO 1.331   1.433 0.102 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.362 0.104 1 2
OH- hydroxide anion rOH 0.964   1.071 0.107 1 2
O2+ diatomic oxygen cation rOO 1.116   1.225 0.109 1 2
O2 Oxygen diatomic rO=O 1.208   1.321 0.113 1 2
CaCl calcium monochloride rClCa 2.437   2.619 0.182 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.185 0.183 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.276 0.195 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.284 0.244 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.314 0.263 1 2
CuH Copper monohydride rHCu 1.463   1.798 0.335 1 2
C3H3NO Oxazole rCH 1.075   1.422 0.347 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.461 0.374 1 2
220 molecules.