National Institute of Standards and Technology
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=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.089 -0.441 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.002 -0.075 1 2
C2H Ethynyl radical rC#C 1.217   1.180 -0.037 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.228 -0.037 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.501 -0.029 1 2
SiC silicon monocarbide rCSi 1.722   1.694 -0.028 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.753 -0.023 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.079 -0.020 1 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.099 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.103 -0.016 1 3
CH2NH Methanimine rCH 1.103   1.088 -0.015 1 3
B2H6 Diborane rBH 1.320   1.305 -0.015 1 3
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
GeH germylidene rGeH 1.588   1.576 -0.012 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.499 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.010 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.412 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.451 -0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
HO2 Hydroperoxy radical rOO 1.331   1.323 -0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.490 -0.007 1 2
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.502 -0.007 2 3
BeH beryllium monohydride rBeH 1.343   1.336 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.075 -0.007 2 5
BH Boron monohydride rBH 1.232   1.226 -0.007 1 2
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.085 -0.006 2 5
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.590 -0.006 2 5
CH3CH2CHO Propanal rCC 1.523   1.517 -0.006 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.469 -0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.077 -0.006 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.409 -0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
C4H8 cyclobutane rCH 1.093   1.088 -0.005 1 5
C4H8 cyclobutane rCH 1.091   1.086 -0.005 1 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.094 -0.005 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.095 -0.005 3 8
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
CH3NO nitrosomethane rCH 1.092   1.088 -0.004 1 5
N3 azide radical rNN 1.181   1.177 -0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.077 -0.004 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 4 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.074 -0.003 1 3
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.324 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.727 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.594 -0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
NH3BF3 Amminetrifluoroboron rBN 1.673   1.672 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.085 -0.001 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.774 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.314 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 0.000 1 2
LiOH lithium hydroxide rLiO 1.582   1.581 0.000 1 2
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
CHONH2 formamide rNH 1.001   1.001 0.000 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.370 0.000 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.934 0.000 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.000 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.358 0.000 1 2
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.697 0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
HOBr Hypobromous acid rBrO 1.834   1.835 0.001 2 3
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.495 0.002 2 3
CHONH2 formamide rNH 1.001   1.004 0.003 3 5
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
F2 Fluorine diatomic rFF 1.412   1.415 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
B2 Boron diatomic rBB 1.590   1.593 0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.740 0.004 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
SiH Silylidyne rSiH 1.520   1.525 0.005 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
LiO lithium oxide rLiO 1.688   1.694 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.413 0.006 2 3
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.767 0.008 1 2
BO boron monoxide rB=O 1.205   1.212 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
H2CS Thioformaldehyde rC=S 1.611   1.620 0.009 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.661 0.009 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.707 0.010 1 3
CH2CO Ketene rC=O 1.162   1.172 0.010 2 3
C2H Ethynyl radical rCH 1.047   1.057 0.010 1 3
C3H5 Allyl radical rCH 1.069   1.079 0.010 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.188 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.651 0.011 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.677 0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.707 0.012 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
Li2 Lithium diatomic rLiLi 2.673   2.686 0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
SF Monosulfur monofluoride rSF 1.599   1.614 0.014 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.222 0.015 1 2
PF2 Phosphorus difluoride rPF 1.579   1.594 0.015 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.151 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.645 0.017 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.710 0.018 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.148 0.018 1 2
SiF silicon monofluoride rSiF 1.604   1.623 0.018 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.030 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.564 0.019 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.572 0.019 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.022 0.020 1 2
NO+ nitric oxide cation rN=O 1.066   1.086 0.020 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.115 0.020 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.035 0.022 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.607 0.022 1 3
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.023 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.949 0.023 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.910 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.456 0.025 1 2
SO Sulfur monoxide rS=O 1.481   1.506 0.025 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.438 0.026 1 2
O2+ diatomic oxygen cation rOO 1.116   1.142 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.526 0.029 1 2
C2 Carbon diatomic rC=C 1.243   1.272 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.638 0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.032 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.746 0.033 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.398 0.037 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.752 0.038 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.467 0.043 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.511 0.044 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.647 0.044 1 3
GeO Germanium monoxide rOGe 1.625   1.680 0.056 1 2
BeO beryllium oxide rBe=O 1.331   1.391 0.060 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
C4H10O Methyl propyl ether rCH 1.099   1.410 0.311 1 2
CaO Calcium monoxide rOCa 1.822   2.226 0.403 1 2
214 molecules.