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 QCISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.648 -0.097 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.853 -0.073 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.210 -0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.533 -0.031 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.033 -0.018 1 2
C7H16 heptane rCH 1.121 ±0.007 1.103 -0.018 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.096 -0.015 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.763 -0.011 1 2
SH+ sulfur monohydride cation rHS 1.374   1.364 -0.010 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.427 -0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.552 -0.008 3 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.284 -0.008 1 2
P2+ phosphorus dimer cation rPP 1.986   1.979 -0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
C9H8 Indene rCC 1.415 ±0.170 1.409 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.072 -0.005 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
KF Potassium Fluoride rKF 2.171 ±0.000 2.170 -0.002 1 2
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.645 -0.001 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.535 -0.001 1 5
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.775 0.001 1 3
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
Si2 Silicon diatomic rSiSi 2.246   2.248 0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.777 0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH3NC methyl isocyanide rCH 1.094   1.097 0.003 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.098 0.003 2 6
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
CH2 Methylene rCH 1.085   1.089 0.004 1 2
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
BH+ boron monohydride cation rHB 1.215   1.219 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8 cyclobutane rCH 1.093   1.098 0.004 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.038 0.005 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.510 0.005 1 2
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
P2 Phosphorus diatomic rP#P 1.893   1.899 0.006 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
GeF Germanium monofluoride rF-Ge 1.745   1.752 0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.442 0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
D2 Deuterium diatomic rDD 0.742   0.750 0.008 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
HD Deuterium hydride rDH 0.741   0.750 0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.226 0.010 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.010 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.820 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.097 0.011 3 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.953 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.601 0.011 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.049 0.012 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.486 0.013 1 3
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.181 0.015 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.377 0.016 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.456 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.530 0.016 1 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.492 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
Br2 Bromine diatomic rBrBr 2.281   2.299 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.018 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.468 0.020 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
C7H16 heptane rCC 1.534   1.554 0.020 1 2
CH3CH2CHO Propanal rCC 1.509   1.530 0.021 2 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.289 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.091 0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.181 0.022 1 2
C5H8 Cyclopentene rCC 1.518   1.540 0.022 2 4
CS carbon monosulfide rC#S 1.535   1.557 0.022 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.897 0.022 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.202 0.022 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.437 0.022 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.553 0.023 1 2
CN Cyano radical rC#N 1.172   1.195 0.023 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
HClO4 perchloric acid rHO 0.980   1.004 0.024 3 6
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.559 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.717 0.025 1 2
N2 Nitrogen diatomic rN#N 1.098   1.123 0.025 1 2
As2 Arsenic diatomic rAs#As 2.103   2.128 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
H2Se Hydrogen selenide rHSe 1.460   1.485 0.025 1 2
CH3CH2CHO Propanal rCC 1.523   1.549 0.026 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.192 0.026 2 3
NH Imidogen rNH 1.036   1.062 0.026 1 2
BH Boron monohydride rBH 1.232   1.260 0.028 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.952 0.028 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.029 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.501 0.030 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.560 0.030 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.740 0.031 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
NO+ nitric oxide cation rN=O 1.066   1.097 0.032 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.225 0.033 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.169 0.033 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.958 0.033 1 4
SCl sulfur monochloride rSCl 1.975   2.008 0.033 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.544 0.033 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.500 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.527 0.034 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.477 0.034 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.163 0.035 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.405 0.035 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.199 0.035 1 2
H2O Water rOH 0.958 ±0.000 0.993 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.563 0.035 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.448 0.035 1 2
C3H6 Cyclopropane rCC 1.501   1.536 0.035 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.505 0.036 1 2
B2 Boron diatomic rBB 1.590   1.627 0.037 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.038 1 2
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.973 0.039 1 2
HNCO Isocyanic acid rC=O 1.164   1.202 0.039 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.154 0.039 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.605 0.040 3 4
N3 azide radical rNN 1.181   1.221 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.826 0.040 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.454 0.040 1 2
GeH germylidene rHGe 1.588   1.629 0.041 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.592 0.041 3 6
HClO4 perchloric acid rOCl 1.641 ±0.002 1.682 0.041 1 3
HOBr Hypobromous acid rOH 0.961   1.003 0.042 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.642 0.042 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.359 0.043 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
PO Phosphorus monoxide rP=O 1.476   1.520 0.044 1 2
CuH Copper monohydride rHCu 1.463   1.507 0.045 1 2
OH Hydroxyl radical rOH 0.970   1.014 0.045 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.962 0.045 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.060 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.722 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.045 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.793 0.046 1 3
IF Iodine monofluoride rFI 1.910   1.956 0.046 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.470 0.046 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.034 0.046 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.656 0.047 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.811 0.049 1 3
BN boron nitride rB=N 1.325   1.375 0.050 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.810 0.051 1 2
PO- phosphorus monoxide anion rOP 1.540   1.592 0.052 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.319 0.053 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.665 0.053 1 3
SH Mercapto radical rSH 1.341   1.396 0.055 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.776 0.055 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.664 0.057 1 2
SO Sulfur monoxide rS=O 1.481   1.538 0.057 1 2
HOBr Hypobromous acid rBrO 1.834   1.891 0.057 2 3
C3H3NO Oxazole rCO 1.357   1.415 0.058 1 5
MgH+ magnesium monohydride cation rHMg 1.652   1.711 0.059 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.464 0.060 1 4
I2 Iodine diatomic rII 2.665   2.727 0.062 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.704 0.065 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.572 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.389 0.068 1 2
SiH Silylidyne rSiH 1.520   1.589 0.068 1 2
CCl2 dichloromethylene rCCl 1.711   1.780 0.069 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.091 0.070 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.207 0.071 1 2
F2 Fluorine diatomic rFF 1.412   1.483 0.071 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.229 0.075 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.079 1 2
BeO beryllium oxide rBe=O 1.331   1.413 0.082 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.475 0.087 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.910 0.089 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.609 0.094 4 5
NaLi lithium sodium rLiNa 2.889   2.984 0.095 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.364 0.100 1 2
OH- hydroxide anion rOH 0.964   1.066 0.102 1 2
O2 Oxygen diatomic rO=O 1.208   1.320 0.113 1 2
BrO Bromine monoxide rOBr 1.718   1.831 0.113 1 2
FO Oxygen monofluoride rFO 1.354   1.468 0.114 1 2
O2+ diatomic oxygen cation rOO 1.116   1.238 0.121 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.379 0.121 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.743 0.132 1 2
HO2 Hydroperoxy radical rOO 1.331   1.473 0.142 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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.263 0.223 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.890 0.224 1 2
C3H3NO Oxazole rCH 1.075   1.434 0.359 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.466 0.379 1 2
224 molecules.