National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.625 -0.119 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.968 -0.083 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.848 -0.078 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.036 -0.042 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.683 -0.041 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.529 -0.035 1 2
CuH Copper monohydride rHCu 1.463   1.434 -0.029 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.753 -0.021 1 3
P2+ phosphorus dimer cation rPP 1.986   1.965 -0.021 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.757 -0.018 1 2
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
SH+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.425 -0.010 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.282 -0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.801 -0.009 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.816 -0.009 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.163 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
Si2 Silicon diatomic rSiSi 2.246   2.241 -0.005 1 2
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.637 -0.004 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.773 -0.002 1 2
LiO lithium oxide rLiO 1.688   1.687 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
CN Cyano radical rC#N 1.172   1.171 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.439 -0.001 1 2
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
CH2 Methylene rCH 1.085   1.085 -0.000 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.745 0.000 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.980 0.000 6 8
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.037 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
As2 Arsenic diatomic rAs#As 2.103   2.104 0.002 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.035 0.002 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
BH+ boron monohydride cation rHB 1.215   1.219 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.448 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
SH Mercapto radical rSH 1.341   1.348 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.594 0.009 1 3
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
C2 Carbon diatomic rC=C 1.243   1.252 0.009 1 2
SiH Silylidyne rSiH 1.520   1.530 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.703 0.011 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.279 0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.165 0.011 1 2
HClO4 perchloric acid rHO 0.980   0.991 0.011 3 6
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.489 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.015 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.429 0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.016 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.752 0.016 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.465 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
NO+ nitric oxide cation rN=O 1.066   1.083 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.090 0.020 1 2
N3 azide radical rNN 1.181   1.202 0.021 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.021 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.157 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.371 0.021 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.493 0.022 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.202 0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.569 0.024 1 4
BN boron nitride rB=N 1.325   1.349 0.024 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.025 1 2
HO2 Hydroperoxy radical rOH 0.971   0.996 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.154 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.450 0.026 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.495 0.026 1 2
C3H6 Cyclopropane rCC 1.501   1.527 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.536 0.027 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.354 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.539 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.347 0.031 1 3
SF Monosulfur monofluoride rSF 1.599   1.630 0.031 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.778 0.031 1 3
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.965 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.196 0.032 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.033 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
HOBr Hypobromous acid rOH 0.961   0.995 0.034 1 2
IF Iodine monofluoride rFI 1.910   1.945 0.035 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.439 0.035 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.726 0.037 1 2
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
BeH beryllium monohydride rBeH 1.343   1.380 0.037 1 2
GeH germylidene rHGe 1.588   1.625 0.037 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.800 0.038 1 3
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
PO- phosphorus monoxide anion rOP 1.540   1.580 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.652 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.043 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.960 0.043 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
CCl2 dichloromethylene rCCl 1.711   1.757 0.046 1 2
C3H3NO Oxazole rCO 1.357   1.404 0.047 1 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.686 0.047 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.047 1 2
I2 Iodine diatomic rII 2.665   2.716 0.050 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.377 0.056 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.711 0.059 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.576 0.060 4 5
CH3I methyl iodide rCI 2.136 ±0.002 2.197 0.061 1 2
FO Oxygen monofluoride rFO 1.354   1.415 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.329 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.069 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.459 0.072 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.079 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
O2+ diatomic oxygen cation rOO 1.116   1.203 0.086 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.347 0.089 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
BrO Bromine monoxide rOBr 1.718   1.811 0.093 1 2
NaLi lithium sodium rLiNa 2.889   2.983 0.094 1 2
O2 Oxygen diatomic rO=O 1.208   1.303 0.096 1 2
OH- hydroxide anion rOH 0.964   1.061 0.097 1 2
HO2 Hydroperoxy radical rOO 1.331   1.431 0.100 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.728 0.117 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.396 0.154 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.214 0.212 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.884 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
C3H3NO Oxazole rCH 1.075   1.424 0.349 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
Cu2 Copper dimer rCuCu 2.220   2.726 0.507 1 2
200 molecules.