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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.101 -0.025 3 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.656 -0.017 1 2
C2H Ethynyl radical rC#C 1.217   1.201 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.957 -0.012 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.007 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.007 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.100 -0.005 1 7
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.320 -0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 0.000 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.000 1 2
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
FO Oxygen monofluoride rFO 1.354   1.355 0.001 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.476 0.001 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.777 0.001 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.975 0.001 1 2
B2H6 Diborane rBH 1.200   1.202 0.002 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.331 0.002 1 4
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.295 0.003 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.427 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.098 0.007 3 9
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.097 0.007 1 3
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
HS+ sulfur monohydride cation rSH 1.374   1.382 0.007 1 2
HO2 Hydroperoxy radical rOO 1.331   1.338 0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.008 1 2
C10H8 Azulene rC:C 1.414   1.422 0.008 7 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.110 0.008 1 6
CH2 Methylene rCH 1.085   1.093 0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.539 0.008 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.127 0.008 1 3
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.544 0.008 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.099 0.009 1 4
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.524 0.009 5 6
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
H2O Water rOH 0.958 ±0.000 0.967 0.009 1 2
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.517 0.009 1 2
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.103 0.010 4 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.105 0.011 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.011 2 5
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
BN boron nitride rB=N 1.325   1.336 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
CH3CH2CHO Propanal rCC 1.523   1.535 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.104 0.012 4 11
C4H8 cyclobutane rCH 1.093   1.105 0.012 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.356 0.012 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.492 0.012 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.103 0.012 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.097 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.112 0.012 3 8
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
SiC silicon monocarbide rCSi 1.722   1.735 0.013 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.109 0.013 1 5
BeH beryllium monohydride rBeH 1.343   1.356 0.013 1 2
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
C5H8 Ethenylcyclopropane rCC 1.475   1.488 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
GeH germylidene rGeH 1.588   1.601 0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.524 0.014 2 3
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 2 6
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.429 0.014 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.106 0.014 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 4 7
C5H6 Propellane rCC 1.525 ±0.002 1.539 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
C10H8 Azulene rCH 1.084   1.098 0.014 4 14
N3 azide radical rNN 1.181   1.196 0.015 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.088 0.015 5 8
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
C10H8 Azulene rCH 1.080   1.095 0.015 9 17
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.331 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.105 0.016 4 10
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.281 0.016 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.016 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.017 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.017 1 3
C10H8 Azulene rC:C 1.398   1.415 0.017 1 3
CH3CCH propyne rCH 1.060   1.077 0.017 3 4
SiH2F2 difluorosilane rSiH 1.462   1.478 0.017 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.477 0.017 1 2
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.197 0.017 1 3
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.106 0.018 4 6
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.096 0.018 3 8
C10H8 Azulene rCH 1.081   1.099 0.018 1 11
C10H8 Azulene rC:C 1.405 ±0.001 1.423 0.018 2 9
C3H3NO Oxazole rCO 1.370 ±0.002 1.388 0.018 1 5
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
C10H8 Azulene rCH 1.083   1.101 0.019 5 15
C3H3NO Oxazole rCO 1.357 ±0.003 1.376 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
HS- mercapto anion rSH 1.343   1.362 0.019 1 2
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
SiH+ silicon monohydride cation rSiH 1.504   1.524 0.020 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.349 0.020 1 2
BH Boron monohydride rBH 1.232   1.252 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
PH phosphorus monohydride rPH 1.422   1.443 0.021 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.274 0.021 1 2
SiH Silylidyne rSiH 1.520   1.541 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
BO boron monoxide rB=O 1.205   1.228 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.231 0.024 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.733 0.024 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.671 0.024 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.227 0.024 2 4
C4H8O2 Ethyl acetate rCO 1.345   1.370 0.025 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.959 0.025 1 2
CH2CO Ketene rC=O 1.162   1.187 0.025 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.250 0.025 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.434 0.027 2 3
C10H8 Azulene rC:C 1.484   1.511 0.027 7 8
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.795 0.028 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.526 0.029 1 2
H2CS Thioformaldehyde rC=S 1.611   1.641 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.158 0.030 1 2
C2H2 Acetylene rC#C 1.203   1.233 0.030 1 2
C10H8 Azulene rC:C 1.377   1.408 0.031 5 7
C2H Ethynyl radical rCH 1.047   1.077 0.031 1 3
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.210 0.033 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.729 0.033 1 2
BF3 Borane, trifluoro- rBF 1.307   1.341 0.034 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.686 0.034 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.631 0.035 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.810 0.035 1 2
O2+ diatomic oxygen cation rOO 1.116   1.152 0.036 1 2
CF Fluoromethylidyne rCF 1.276   1.312 0.036 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.731 0.036 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.813 0.036 1 4
NO+ nitric oxide cation rN=O 1.066   1.102 0.036 1 2
HOBr Hypobromous acid rBrO 1.834   1.871 0.037 2 3
F2 Fluorine diatomic rFF 1.412   1.449 0.037 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.925 0.038 1 2
LiOH lithium hydroxide rLiO 1.582   1.622 0.041 1 2
BrO Bromine monoxide rOBr 1.718   1.759 0.042 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.042 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.597 0.044 1 2
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.685 0.046 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.805 0.046 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.782 0.046 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.712 0.046 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
C3O2 Carbon suboxide rC=O 1.146   1.193 0.047 2 4
C3O2 Carbon suboxide rC=C 1.251   1.298 0.047 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.613 0.049 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.747 0.050 1 3
As4 Arsenic tetramer rAsAs 2.435   2.485 0.050 1 2
LiO lithium oxide rLiO 1.688   1.738 0.050 1 2
Si2 Silicon diatomic rSiSi 2.246   2.297 0.051 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.790 0.054 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.552 0.055 1 2
C2 Carbon diatomic rC=C 1.243   1.297 0.055 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.107 0.056 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.090 0.057 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.069 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.772 0.058 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.154 0.059 1 2
P2 Phosphorus diatomic rP#P 1.893   1.953 0.060 1 2
S2 Sulfur diatomic rS=S 1.889   1.949 0.060 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.593 0.063 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.660 0.064 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.200 0.064 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.478 0.065 1 2
Br2 Bromine diatomic rBrBr 2.281   2.346 0.065 1 2
SO Sulfur monoxide rS=O 1.481   1.547 0.066 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.079 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.087 0.066 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.428 0.067 1 2
SCl sulfur monochloride rSCl 1.975   2.043 0.068 1 2
PS phosphorus sulfide rP=S 1.900   1.968 0.068 1 2
SF Monosulfur monofluoride rSF 1.599   1.669 0.070 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.996 0.070 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.059 0.071 1 2
Li2 Lithium diatomic rLiLi 2.673   2.744 0.071 1 2
AlC Aluminum carbide rC=Al 1.955   2.027 0.072 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.242 0.072 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.150 0.073 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.504 0.073 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.614 0.075 1 5
SiF silicon monofluoride rSiF 1.604   1.680 0.075 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.524 0.076 5 6
PF2 Phosphorus difluoride rPF 1.579   1.655 0.076 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.686 0.079 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.211 0.081 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.507 0.083 1 2
PO Phosphorus monoxide rP=O 1.476   1.561 0.085 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.681 0.096 1 3
GeO Germanium monoxide rOGe 1.625   1.734 0.109 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.578 0.111 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.827 0.114 1 4
BeO beryllium oxide rBe=O 1.331   1.447 0.116 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.747 0.144 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.319 0.279 1 3
C4H10O Methyl propyl ether rCH 1.099   1.429 0.330 1 2
237 molecules.