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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP4/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.014 -0.064 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
C2H Ethynyl radical rC#C 1.217   1.184 -0.033 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.015 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.462 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.112 -0.007 1 3
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
SiC silicon monocarbide rCSi 1.722   1.715 -0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.770 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
FO Oxygen monofluoride rFO 1.354   1.351 -0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.456 -0.004 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
GeH germylidene rGeH 1.588   1.586 -0.002 1 2
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.002 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
BeH beryllium monohydride rBeH 1.343   1.341 -0.001 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.524 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
BH Boron monohydride rBH 1.232   1.232 -0.000 1 2
BN boron nitride rB=N 1.325   1.325 0.000 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 0.000 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.099 0.000 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.327 0.000 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
N3 azide radical rNN 1.181   1.183 0.002 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.510 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.417 0.002 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.083 0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.003 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.549 0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
OH Hydroxyl radical rOH 0.970   0.974 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.094 0.005 4 10
H2O Water rOH 0.958 ±0.000 0.962 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.005 1 2
HO2 Hydroperoxy radical rOO 1.331   1.336 0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
HS Mercapto radical rSH 1.341   1.346 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
SiH2F2 difluorosilane rSiH 1.462   1.467 0.006 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.517 0.007 2 3
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.336 0.007 1 2
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
HS- mercapto anion rSH 1.343   1.351 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.378 0.008 1 5
HOBr Hypobromous acid rOH 0.961   0.969 0.008 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.682 0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.366 0.009 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.274 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
CF Fluoromethylidyne rCF 1.276   1.286 0.010 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
C2H2 Acetylene rC#C 1.203   1.214 0.011 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.278 0.012 1 2
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.608 0.012 2 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.667 0.012 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.192 0.012 1 3
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
C4H8O2 Ethyl acetate rC=O 1.203   1.217 0.014 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.421 0.014 2 3
CH2CO Ketene rC=O 1.162   1.176 0.014 2 3
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.360 0.015 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.192 0.015 1 2
BO boron monoxide rB=O 1.205   1.220 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.960 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.755 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.019 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.716 0.020 1 2
H2CS Thioformaldehyde rC=S 1.611   1.631 0.020 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.787 0.020 1 4
OCSe Carbonyl selenide rC=O 1.159   1.179 0.020 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.954 0.020 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.151 0.021 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.434 0.022 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.909 0.023 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.675 0.023 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.718 0.023 1 3
LiOH lithium hydroxide rLiO 1.582   1.606 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.232 0.025 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.076 0.026 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.692 0.027 1 2
NO+ nitric oxide cation rN=O 1.066   1.093 0.028 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.720 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.062 0.029 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.582 0.029 1 2
C5H8O Cyclopentanone rCC 1.504   1.533 0.029 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.669 0.029 1 2
AlC Aluminum carbide rC=Al 1.955   1.986 0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.466 0.031 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.562 0.032 1 2
HOBr Hypobromous acid rBrO 1.834   1.867 0.033 2 3
BrO Bromine monoxide rOBr 1.718   1.751 0.033 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.810 0.033 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.129 0.034 1 2
C2 Carbon diatomic rC=C 1.243   1.277 0.034 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.771 0.035 1 2
O2+ diatomic oxygen cation rOO 1.116   1.152 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.734 0.037 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.050 0.038 1 2
Li2 Lithium diatomic rLiLi 2.673   2.713 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.062 0.042 1 2
SiF silicon monofluoride rSiF 1.604   1.646 0.042 1 2
PF2 Phosphorus difluoride rPF 1.579   1.621 0.042 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.640 0.044 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.804 0.045 1 2
SF Monosulfur monofluoride rSF 1.599   1.644 0.045 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
LiO lithium oxide rLiO 1.688   1.733 0.045 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.216 0.045 1 2
P2 Phosphorus diatomic rP#P 1.893   1.939 0.045 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.543 0.046 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.407 0.046 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.459 0.046 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.694 0.048 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.612 0.048 1 2
S2 Sulfur diatomic rS=S 1.889   1.939 0.050 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.678 0.050 1 2
SO Sulfur monoxide rS=O 1.481   1.531 0.050 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.764 0.050 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.483 0.052 1 2
Br2 Bromine diatomic rBrBr 2.281   2.334 0.053 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.066 0.053 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.592 0.053 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.191 0.055 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.982 0.056 1 2
SCl sulfur monochloride rSCl 1.975   2.032 0.057 1 2
PS phosphorus sulfide rP=S 1.900   1.958 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.047 0.059 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.668 0.061 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.652 0.066 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
SO+ sulfur monoxide cation rO=S 1.424   1.491 0.067 1 2
PO Phosphorus monoxide rP=O 1.476   1.544 0.069 1 2
GeO Germanium monoxide rOGe 1.625   1.711 0.086 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.570 0.103 1 2
BeO beryllium oxide rBe=O 1.331   1.440 0.109 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.824 0.111 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.379 0.137 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.744 0.141 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.165 0.163 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.277 0.237 1 3
CaO Calcium monoxide rOCa 1.822   2.065 0.243 1 2
C4H10O Methyl propyl ether rCH 1.099   1.418 0.319 1 2
231 molecules.