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 MP4/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.632 -0.113 1 2
Cu2 Copper dimer rCuCu 2.220   2.146 -0.073 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.720 -0.054 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.678 -0.046 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.092 -0.038 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.538 -0.026 1 2
C2H Ethynyl radical rC#C 1.217   1.196 -0.021 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.725 -0.020 1 2
CuH Copper monohydride rHCu 1.463   1.443 -0.019 1 2
CN Cyano radical rC#N 1.172   1.153 -0.018 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.908 -0.018 1 2
C7H16 heptane rCH 1.121 ±0.007 1.103 -0.018 1 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.758 -0.017 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.098 -0.013 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.010 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.082 -0.008 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH3ONO Methyl nitrite rCH 1.102   1.097 -0.005 1 4
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
BH+ boron monohydride cation rHB 1.215   1.213 -0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.089 -0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 4
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C6H12 Cyclohexane rCH 1.101   1.103 0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 7
CH3NC methyl isocyanide rCH 1.094   1.097 0.003 1 4
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.349 0.004 2 3
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
C4H8 cyclobutane rCH 1.093   1.098 0.005 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.354 0.005 1 2
LiO lithium oxide rLiO 1.688   1.694 0.006 1 2
D2 Deuterium diatomic rDD 0.742   0.748 0.006 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.090 0.006 2 6
H2 Hydrogen diatomic rHH 0.741   0.748 0.006 1 2
HD Deuterium hydride rDH 0.741   0.748 0.006 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 8
CH2NN diazomethane rHC 1.075   1.082 0.007 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
C6H12 Cyclohexane rCH 1.093   1.102 0.008 1 13
C6H6 Fulvene rCH 1.078 ±0.005 1.087 0.009 3 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.027 0.009 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.009 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 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
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.368 0.013 3 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
NH2CONH2 Urea rNH 0.998   1.015 0.018 4 8
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
BN boron nitride rB=N 1.325   1.344 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.244 0.019 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.090 0.020 1 2
C7H16 heptane rCC 1.534   1.555 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.373 0.023 1 4
SH+ sulfur monohydride cation rHS 1.374   1.398 0.024 1 2
CH3CH2CHO Propanal rCC 1.509   1.533 0.024 2 3
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.395 0.025 1 2
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.496 0.026 1 2
CH2NN diazomethane rC=N 1.300   1.326 0.026 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.352 0.026 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.506 0.026 1 2
CH Methylidyne rCH 1.120   1.146 0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
CH3CH2CHO Propanal rCC 1.523   1.551 0.028 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.463 0.028 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.502 0.029 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.564 0.029 1 2
BeH beryllium monohydride rBeH 1.343   1.375 0.032 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.508 0.033 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.538 0.033 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.504 0.033 1 2
HO2 Hydroperoxy radical rOH 0.971   1.004 0.034 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.460 0.034 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.302 0.034 1 2
NH Imidogen rNH 1.036   1.071 0.035 1 2
B2 Boron diatomic rBB 1.590   1.625 0.035 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.505 0.035 1 3
H2O Water rOH 0.958 ±0.000 0.993 0.036 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.512 0.036 5 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.256 0.037 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.214 0.037 1 2
C3H6 Cyclopropane rCC 1.501   1.539 0.038 1 2
CH2NN diazomethane rN=N 1.139   1.178 0.039 2 3
N3 azide radical rNN 1.181   1.220 0.039 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.437 0.039 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.550 0.039 1 2
H2Se Hydrogen selenide rHSe 1.460   1.500 0.040 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.206 0.040 2 3
BF3 Borane, trifluoro- rBF 1.307   1.348 0.041 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.489 0.041 1 2
N2 Nitrogen diatomic rN#N 1.098   1.140 0.043 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.358 0.043 1 2
DO Hydroxyl-d rDO 0.970   1.013 0.043 1 2
C2 Carbon diatomic rC=C 1.243   1.286 0.043 1 2
OH Hydroxyl radical rOH 0.970   1.013 0.043 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.058 0.044 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.336 0.044 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.236 0.044 2 4
PH phosphorus monohydride rPH 1.422   1.467 0.045 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.962 0.045 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.549 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.045 1 2
HOBr Hypobromous acid rOH 0.961   1.006 0.045 1 2
SH Mercapto radical rSH 1.341   1.386 0.046 1 2
DS Mercapto-d rSD 1.341   1.386 0.046 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.362 0.046 1 3
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 0.047 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.462 0.047 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.229 0.049 1 2
GeH germylidene rHGe 1.588   1.637 0.049 1 2
SiH Silylidyne rSiH 1.520   1.571 0.051 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.982 0.052 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.322 0.055 1 2
MgH magnesium monohydride rMgH 1.730   1.787 0.057 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.187 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
CH3ONO Methyl nitrite rCO 1.437   1.498 0.061 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.937 0.062 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.664 0.062 1 2
AlH aluminum monohydride rAlH 1.648   1.710 0.063 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.717 0.065 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.760 0.067 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.842 0.068 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.665 0.070 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.958 0.072 1 2
PO Phosphorus monoxide rP=O 1.476   1.548 0.072 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.125 0.074 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.245 0.075 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.715 0.075 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.436 0.076 1 2
C3H3NO Oxazole rCO 1.357   1.434 0.077 1 5
F2 Fluorine diatomic rFF 1.412   1.489 0.077 1 2
Li2 Lithium diatomic rLiLi 2.673   2.752 0.079 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.890 0.080 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.022 0.080 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.584 0.082 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.729 0.083 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.009 0.084 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 2.008 0.084 1 3
HO2 Hydroperoxy radical rOO 1.331   1.418 0.087 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.022 0.088 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.169 0.089 1 2
AlC Aluminum carbide rC=Al 1.955   2.044 0.089 1 2
IF Iodine monofluoride rFI 1.910   1.999 0.089 1 2
AlN Aluminum nitride rN#Al 1.786   1.876 0.090 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.851 0.093 1 2
BrO Bromine monoxide rOBr 1.718   1.814 0.097 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.485 0.097 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.357 0.099 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.122 0.101 1 2
HOBr Hypobromous acid rBrO 1.834   1.936 0.102 2 3
OH- hydroxide anion rOH 0.964   1.066 0.102 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.286 0.104 6 7
SF Monosulfur monofluoride rSF 1.599   1.706 0.107 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.796 0.107 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.629 0.113 4 5
BrF3 Bromine trifluoride rFBr 1.721   1.835 0.114 1 2
CH3ONO Methyl nitrite rNO 1.398   1.512 0.114 2 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.381 0.116 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.727 0.120 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.621 0.121 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.098 0.122 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.620 0.123 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.672 0.127 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.744 0.133 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.553 0.140 1 2
CS carbon monosulfide rC#S 1.535   1.676 0.141 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.316 0.145 1 2
As2 Arsenic diatomic rAs#As 2.103   2.248 0.145 1 2
SO Sulfur monoxide rS=O 1.481   1.629 0.148 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.312 0.148 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.680 0.150 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.737 0.152 1 3
O2 Oxygen diatomic rO=O 1.208   1.362 0.154 1 2
PO- phosphorus monoxide anion rOP 1.540   1.695 0.155 1 2
P2 Phosphorus diatomic rP#P 1.893   2.052 0.159 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.837 0.160 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.403 0.161 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.194 0.161 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.296 0.166 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.243 0.166 1 2
Si2 Silicon diatomic rSiSi 2.246   2.419 0.173 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.937 0.175 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.795 0.185 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.935 0.188 1 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.234 0.197 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.364 0.198 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.204 0.201 1 2
P2+ phosphorus dimer cation rPP 1.986   2.195 0.209 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.882 0.215 1 2
SCl sulfur monochloride rSCl 1.975   2.195 0.220 1 2
CCl2 dichloromethylene rCCl 1.711   1.936 0.224 1 2
As4 Arsenic tetramer rAsAs 2.435   2.662 0.227 1 2
Br2 Bromine diatomic rBrBr 2.281   2.514 0.233 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.564 0.243 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.717 0.248 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.394 0.258 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.230 0.263 1 2
CaCl calcium monochloride rClCa 2.437   2.703 0.267 1 2
BeO beryllium oxide rBe=O 1.331   1.606 0.275 1 2
I2 Iodine diatomic rII 2.665   2.948 0.283 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.285 0.297 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.149 0.324 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.243 0.351 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.408 0.368 1 3
C3H3NO Oxazole rCH 1.075   1.451 0.376 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.471 0.384 1 2
NO+ nitric oxide cation rN=O 1.066   1.533 0.468 1 2
NS+ nitrogen sulfide cation rNS 1.440   2.021 0.581 1 2
237 molecules.