National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
ScH Scandium monohydride rScH 1.775 ±0.000 1.712 -0.063 1 2
CN Cyano radical rC#N 1.172   1.138 -0.034 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.097 -0.029 3 7
C2H Ethynyl radical rC#C 1.217   1.191 -0.026 1 2
SiN Silicon nitride rSiN 1.575   1.550 -0.025 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.246 -0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.544 -0.019 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.229 -0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.015 1 2
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.586 -0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.009 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.093 -0.006 1 6
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.078 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.002 1 2
HS+ sulfur monohydride cation rSH 1.374   1.374 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 -0.000 1 2
HClO4 perchloric acid rOH 0.980   0.980 0.000 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.019 0.001 2 6
BN boron nitride rB=N 1.325   1.326 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
GeH germylidene rGeH 1.588   1.589 0.001 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.072 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.093 0.002 3 9
CH2 Methylene rCH 1.085   1.087 0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.095 0.003 2 7
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
MgO magnesium oxide rMgO 1.749   1.753 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
SiC silicon monocarbide rCSi 1.722   1.726 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
N3 azide radical rNN 1.181   1.186 0.005 1 2
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.657 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.006 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
MgH magnesium monohydride rMgH 1.730   1.736 0.007 1 2
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.106 0.007 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.089 0.007 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.007 1 2
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.007 1 2
C4H8 cyclobutane rCH 1.093   1.101 0.007 1 5
LiO lithium oxide rLiO 1.688   1.696 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.422 0.007 1 2
H2O Water rOH 0.958 ±0.000 0.965 0.008 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.108 0.008 3 8
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.366 0.008 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.099 0.008 2 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CH Methylidyne rCH 1.120   1.129 0.009 1 2
BH Boron monohydride rBH 1.232   1.242 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.102 0.010 3 6
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.470 0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.514 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.011 2 6
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.097 0.011 1 5
HS Mercapto radical rSH 1.341   1.352 0.011 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.011 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.011 4 7
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
HS- mercapto anion rSH 1.343   1.355 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.012 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
PH phosphorus monohydride rPH 1.422   1.434 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.287 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
AlH aluminum monohydride rAlH 1.648   1.660 0.012 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
C10H8 naphthalene rC:C 1.410   1.423 0.013 2 3
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
D2 Deuterium diatomic rDD 0.742   0.755 0.013 1 2
HD Deuterium hydride rDH 0.741   0.755 0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.092 0.014 3 8
H2 Hydrogen diatomic rHH 0.741   0.755 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.099 0.014 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.101 0.015 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.611 0.015 1 2
MgOH magnesium hydroxide rOH 0.940   0.956 0.016 1 3
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
BO boron monoxide rB=O 1.205   1.220 0.016 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.708 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
F2O Difluorine monoxide rFO 1.405   1.422 0.017 1 2
NF nitrogen fluoride rNF 1.317   1.334 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.017 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.242 0.017 1 2
H2CS Thioformaldehyde rC=S 1.611   1.629 0.018 1 2
HNCO Isocyanic acid rC=O 1.164   1.182 0.019 3 4
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
CCl2O Phosgene rCCl 1.737   1.756 0.019 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.739 0.019 1 2
OCSe Carbonyl selenide rC=O 1.159   1.178 0.020 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.427 0.020 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
CCl2 dichloromethylene rCCl 1.711   1.731 0.020 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.109 0.021 2 7
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.415 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
BS boron sulfide rBS 1.609   1.632 0.023 1 2
CF Fluoromethylidyne rCF 1.276   1.299 0.023 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.949 0.023 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.520 0.023 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.024 1 2
CS carbon monosulfide rC#S 1.535   1.560 0.025 1 2
O2 Oxygen diatomic rO=O 1.208   1.233 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.800 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
BrO Bromine monoxide rOBr 1.718   1.743 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
C2H Ethynyl radical rCH 1.047   1.073 0.027 1 3
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 2 3
C2H2 Acetylene rC#C 1.203   1.231 0.028 1 2
ClCN chlorocyanogen rC#N 1.161   1.190 0.029 2 3
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.207 0.030 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
BeCl beryllium monochloride rBeCl 1.797   1.827 0.030 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.051 0.030 1 2
NO+ nitric oxide cation rN=O 1.066   1.096 0.030 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.840 0.030 1 3
BeS beryllium sulfide rBe=S 1.742   1.773 0.031 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.300 0.032 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.791 0.032 1 2
Si2 Silicon diatomic rSiSi 2.246   2.278 0.032 1 2
N2 Nitrogen diatomic rN#N 1.098   1.131 0.033 1 2
As4 Arsenic tetramer rAsAs 2.435   2.469 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
C2 Carbon diatomic rC=C 1.243   1.277 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
MgF Magnesium monofluoride rMgF 1.750   1.785 0.035 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.302 0.035 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.749 0.035 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.676 0.036 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.479 0.036 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.534 0.037 1 2
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
AlO Aluminum monoxide rAlO 1.618   1.655 0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.783 0.038 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.208 0.038 1 2
HOCl hypochlorous acid rClO 1.691   1.730 0.039 1 3
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
MgS magnesium sulfide rMgS 2.143   2.183 0.041 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.652 0.041 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.571 0.041 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.971 0.042 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.042 1 3
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.458 0.044 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.675 0.046 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.079 0.046 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.654 0.047 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.409 0.048 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.061 0.048 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.212 0.048 1 2
BeF Beryllium monofluoride rBeF 1.361   1.410 0.049 1 2
SCl sulfur monochloride rSCl 1.975   2.025 0.050 1 2
O2+ diatomic oxygen cation rOO 1.116   1.166 0.050 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.517 0.051 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.463 0.051 1 2
S2 Sulfur diatomic rS=S 1.889   1.940 0.051 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.706 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.039 0.051 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.650 0.054 1 3
As2 Arsenic diatomic rAs#As 2.103   2.157 0.054 1 2
PCl phosphorus chloride rPCl 2.018   2.072 0.055 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.517 0.055 1 2
SF Monosulfur monofluoride rSF 1.599   1.655 0.055 1 2
MgCl magnesium monochloride rMgCl 2.199   2.256 0.057 1 2
P2 Phosphorus diatomic rP#P 1.893   1.950 0.057 1 2
SO Sulfur monoxide rS=O 1.481   1.539 0.058 1 2
PS phosphorus sulfide rP=S 1.900   1.958 0.058 1 2
AlC Aluminum carbide rC=Al 1.955   2.013 0.058 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.059 1 2
SSO Disulfur monoxide rS=S 1.884   1.944 0.059 2 3
PN Phosphorus mononitride rP#N 1.491   1.550 0.060 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.563 0.061 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.062 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.121 0.062 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.467 0.063 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.603 0.064 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.657 0.066 1 2
PO Phosphorus monoxide rP=O 1.476   1.543 0.067 1 2
SiF silicon monofluoride rSiF 1.604   1.672 0.067 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.145 0.067 1 2
PF phosphorus monofluoride rFP 1.593   1.661 0.068 1 2
SSO Disulfur monoxide rS=O 1.456   1.525 0.069 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.203 0.073 1 2
AlN Aluminum nitride rN#Al 1.786   1.864 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.665 0.079 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.795 0.082 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.550 0.083 1 2
Li2 Lithium diatomic rLiLi 2.673   2.762 0.089 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.732 0.091 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.714 0.111 1 3
FO Oxygen monofluoride rFO 1.354   1.507 0.153 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.304 0.264 1 3
231 molecules.