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 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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.712 -0.062 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
CuO Copper Monoxide rCuO 1.724 ±0.000 1.683 -0.041 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.891 -0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.529 -0.035 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.716 -0.030 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
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.092 -0.019 3 4
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.334 -0.014 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.523 -0.013 1 5
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
C6H5OCH3 Anisole rCO 1.399   1.386 -0.013 1 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.079 -0.011 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.089 -0.006 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.102 -0.006 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.332 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
Si2 Silicon diatomic rSiSi 2.246   2.243 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
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
CN Cyano radical rC#N 1.172   1.171 -0.001 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C2H5N Aziridine rCH 1.084   1.084 -0.000 3 6
B2H6 Diborane rBH 1.320   1.320 -0.000 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.078 -0.000 3 9
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 8
CH2 Methylene rCH 1.085   1.085 -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
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
CH2NN diazomethane rHC 1.075   1.076 0.001 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
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
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.740 0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.484 0.004 1 2
BH+ boron monohydride cation rHB 1.215   1.219 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.005 1 9
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
CH2NN diazomethane rC=N 1.300   1.306 0.006 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
D2 Deuterium diatomic rDD 0.742   0.750 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.008 1 2
HD Deuterium hydride rDH 0.741   0.750 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
C2 Carbon diatomic rC=C 1.243   1.252 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.785 0.011 1 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.279 0.011 1 2
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.362 0.012 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.231 0.012 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.510 0.013 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.485 0.014 1 5
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
CH2NN diazomethane rN=N 1.139   1.154 0.015 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.486 0.016 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.387 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
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
C6H5OCH3 Anisole rCO 1.433   1.451 0.018 7 8
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
HClO4 perchloric acid rHO 0.980   0.999 0.019 3 6
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
C5H8 Cyclobutane, methylene- rCC 1.524   1.545 0.021 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.493 0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
BN boron nitride rB=N 1.325   1.349 0.024 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.241 0.024 2 5
C6H6 Fulvene rCC 1.476 ±0.008 1.500 0.024 5 6
BH Boron monohydride rBH 1.232   1.258 0.025 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.505 0.025 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.495 0.025 1 3
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
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.554 0.026 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.531 0.026 1 2
CH Methylidyne rCH 1.120   1.146 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.536 0.027 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.354 0.027 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.593 0.028 3 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.426 0.028 1 3
HNCO Isocyanic acid rC=O 1.164   1.192 0.029 3 4
SH+ sulfur monohydride cation rHS 1.374   1.403 0.029 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
PH+ phosphorus monohydride cation rHP 1.435   1.466 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.347 0.031 1 3
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.724 0.032 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.844 0.034 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.569 0.035 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.511 0.036 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.178 0.036 1 3
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
BeH beryllium monohydride rBeH 1.343   1.379 0.037 1 2
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
NH Imidogen rNH 1.036   1.074 0.037 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.549 0.038 1 2
CH3ONO Methyl nitrite rCO 1.437   1.476 0.039 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.224 0.042 6 7
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.960 0.043 1 2
DO Hydroxyl-d rDO 0.970   1.012 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
N2O3 Dinitrogen trioxide rN=O 1.202   1.245 0.043 2 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.335 0.043 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.455 0.044 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.360 0.045 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.549 0.045 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.494 0.045 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.321 0.046 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.046 1 2
C3H3NO Oxazole rCO 1.357   1.404 0.047 1 5
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.977 0.047 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.314 0.047 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.555 0.048 1 2
SH Mercapto radical rSH 1.341   1.389 0.048 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.463 0.048 1 2
PH phosphorus monohydride rPH 1.422   1.471 0.048 1 2
DS Mercapto-d rSD 1.341   1.389 0.049 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.639 0.049 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.229 0.049 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.926 0.051 1 2
GeH germylidene rHGe 1.588   1.640 0.052 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.699 0.053 1 2
SiH Silylidyne rSiH 1.520   1.573 0.053 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.730 0.053 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.743 0.054 1 2
CH3ONO Methyl nitrite rNO 1.398   1.454 0.056 2 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.000 0.058 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.576 0.060 4 5
CS carbon monosulfide rC#S 1.535   1.596 0.061 1 2
FO Oxygen monofluoride rFO 1.354   1.415 0.061 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.783 0.062 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.672 0.063 1 2
AlH aluminum monohydride rAlH 1.648   1.712 0.064 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.705 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.991 0.067 1 3
MgH magnesium monohydride rMgH 1.730   1.799 0.069 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.996 0.071 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.459 0.072 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.513 0.073 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.210 0.074 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.435 0.074 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.245 0.075 1 2
IF Iodine monofluoride rFI 1.910   1.985 0.075 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.836 0.077 1 2
HOBr Hypobromous acid rBrO 1.834   1.912 0.078 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.730 0.078 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.078 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.131 0.080 1 2
As2 Arsenic diatomic rAs#As 2.103   2.183 0.081 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.015 0.081 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.583 0.081 1 2
AlC Aluminum carbide rC=Al 1.955   2.037 0.082 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.971 0.084 1 2
O2+ diatomic oxygen cation rOO 1.116   1.203 0.086 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.672 0.086 1 3
AlH+ aluminum monohydride cation rHAl 1.602   1.689 0.087 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.347 0.089 1 2
AlN Aluminum nitride rN#Al 1.786   1.876 0.089 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
P2 Phosphorus diatomic rP#P 1.893   1.985 0.092 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
KF Potassium Fluoride rKF 2.171 ±0.000 2.269 0.098 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.643 0.098 1 4
HO2 Hydroperoxy radical rOO 1.331   1.431 0.100 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.601 0.100 1 2
SF Monosulfur monofluoride rSF 1.599   1.700 0.100 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.121 0.101 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.082 0.106 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.573 0.106 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.555 0.112 1 2
PO- phosphorus monoxide anion rOP 1.540   1.658 0.118 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.200 0.123 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.538 0.126 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.396 0.132 1 2
BrO Bromine monoxide rOBr 1.718   1.852 0.134 1 2
SO Sulfur monoxide rS=O 1.481   1.617 0.136 1 2
P2+ phosphorus dimer cation rPP 1.986   2.126 0.140 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.307 0.144 1 2
HOCl hypochlorous acid rClO 1.691   1.838 0.148 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.790 0.149 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.912 0.150 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.898 0.151 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.185 0.152 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.690 0.160 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.292 0.162 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.419 0.176 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.213 0.177 1 2
CCl2 dichloromethylene rCCl 1.711   1.893 0.181 1 2
PS phosphorus sulfide rP=S 1.900   2.081 0.181 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.013 0.188 1 2
As4 Arsenic tetramer rAsAs 2.435   2.623 0.188 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.879 0.212 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.220 0.218 1 2
Br2 Bromine diatomic rBrBr 2.281   2.507 0.226 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.555 0.235 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.202 0.235 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.710 0.241 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.854 0.243 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.661 0.247 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.384 0.248 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.661 0.257 1 4
SCl sulfur monochloride rSCl 1.975   2.239 0.264 1 2
CaCl calcium monochloride rClCa 2.437   2.701 0.264 1 2
I2 Iodine diatomic rII 2.665   2.942 0.276 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.271 0.283 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.202 0.311 1 2
C3H3NO Oxazole rCH 1.075   1.424 0.349 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.397 0.357 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
Cu2 Copper dimer rCuCu 2.220   2.726 0.507 1 2
260 molecules.