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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.086 -0.444 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.996 -0.082 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.398 -0.069 1 2
CN Cyano radical rC#N 1.172   1.127 -0.045 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.081 -0.045 3 7
C2H Ethynyl radical rC#C 1.217   1.173 -0.043 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.558 -0.038 2 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.299 -0.030 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.577 -0.030 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.088 -0.029 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.746 -0.029 1 2
F2 Fluorine diatomic rFF 1.412   1.384 -0.028 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.088 -0.027 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
SiC silicon monocarbide rCSi 1.722   1.695 -0.027 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.080 -0.025 1 7
NSe Nitrogen monoselenide rN=Se 1.652   1.627 -0.025 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.129 -0.025 1 2
FO Oxygen monofluoride rFO 1.354   1.330 -0.024 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.075 -0.024 1 6
O2+ diatomic oxygen cation rOO 1.116   1.093 -0.023 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.691 -0.022 1 4
GeO Germanium monoxide rOGe 1.625   1.602 -0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.022 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.454 -0.021 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.476 -0.021 1 2
BN boron nitride rB=N 1.325   1.305 -0.020 1 2
B2H6 Diborane rBH 1.200   1.180 -0.020 1 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.620 -0.020 1 2
N3 azide radical rNN 1.181   1.161 -0.020 1 2
OCSe Carbonyl selenide rC=O 1.159   1.139 -0.019 1 2
CH3CH2CHO Propanal rCH 1.103   1.084 -0.019 1 6
C10H8 Azulene rC:C 1.414   1.395 -0.019 7 9
O2 Oxygen diatomic rO=O 1.208   1.189 -0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
CH2NH Methanimine rCH 1.103   1.084 -0.019 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.507 -0.018 1 2
CH3CH2CHO Propanal rCH 1.115   1.098 -0.017 3 10
NO+ nitric oxide cation rN=O 1.066   1.048 -0.017 1 2
B2H6 Diborane rBH 1.320   1.303 -0.017 1 3
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.399 -0.016 1 2
CF Fluoromethylidyne rCF 1.276   1.260 -0.016 1 2
CH3CH2CHO Propanal rCH 1.105   1.089 -0.016 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.957 -0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.076 -0.016 2 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.677 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
CaO Calcium monoxide rOCa 1.822   1.807 -0.015 1 2
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.228 -0.015 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.250 -0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.077 -0.014 3 9
C3H3NO Oxazole rCO 1.357 ±0.003 1.344 -0.014 1 2
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.723 -0.013 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.496 -0.012 1 2
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.518 -0.012 1 2
BO boron monoxide rB=O 1.205   1.192 -0.012 1 2
CH3CH2CHO Propanal rCH 1.096   1.084 -0.012 1 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.683 -0.012 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.724 -0.012 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.499 -0.012 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.006 -0.012 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.437 -0.012 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.168 -0.012 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.090 -0.012 1 6
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.410 -0.011 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.747 -0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.525 -0.011 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.018 -0.011 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.358 -0.011 1 5
CH3CH2CHO Propanal rCC 1.509   1.498 -0.011 2 3
H2Se Hydrogen selenide rSeH 1.460   1.449 -0.011 1 2
CH3NO nitrosomethane rCH 1.094   1.083 -0.011 1 4
GeH germylidene rGeH 1.588   1.577 -0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.087 -0.011 1 2
CH2CO Ketene rC=O 1.162   1.151 -0.011 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.334 -0.011 2 3
C10H8 Azulene rC:C 1.398   1.387 -0.011 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.167 -0.010 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.543 -0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.088 -0.010 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.075 -0.010 1 2
BH Boron monohydride rBH 1.232   1.223 -0.010 1 2
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.072 -0.009 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.084 -0.009 4 8
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.637 -0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.119 -0.009 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.506 -0.009 5 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.405 -0.009 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.594 -0.009 1 3
BeH beryllium monohydride rBeH 1.343   1.334 -0.009 1 2
C4H8 cyclobutane rCH 1.093   1.084 -0.009 1 5
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.085 -0.009 4 10
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.320 -0.009 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.501 -0.009 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
C10H8 Azulene rCH 1.084   1.075 -0.009 4 14
SO+ sulfur monoxide cation rO=S 1.424   1.415 -0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.244 -0.008 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.336 -0.008 2 3
CH3CHS Thioacetaldehyde rCH 1.090   1.082 -0.008 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.092 -0.008 3 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 4 7
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.250 -0.008 1 2
C10H8 Azulene rCH 1.080   1.071 -0.008 9 17
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.689 -0.008 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.067 -0.008 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.065 -0.008 5 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.091 -0.008 1 6
C10H8 Azulene rC:C 1.405 ±0.001 1.397 -0.008 2 9
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.084 -0.008 4 11
C4H8O2 Ethyl acetate rC=O 1.203   1.195 -0.008 2 4
HO2 Hydroperoxy radical rOH 0.971   0.963 -0.008 1 3
C3H4 cyclopropene rCH 1.088   1.080 -0.008 1 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
CH3NO nitrosomethane rCH 1.092   1.085 -0.007 1 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.089 -0.007 1 5
LiOH lithium hydroxide rLiO 1.582   1.574 -0.007 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.455 -0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.085 -0.007 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.005 -0.007 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.927 -0.007 1 2
PO Phosphorus monoxide rP=O 1.476   1.469 -0.007 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.659 -0.007 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.590 -0.006 1 3
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.006 1 2
CH3CCH propyne rCH 1.060   1.054 -0.006 3 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.075 -0.006 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.469 -0.006 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.641 -0.006 1 2
C3H4 cyclopropene rCH 1.072   1.067 -0.005 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.072 -0.005 1 3
MgH magnesium monohydride rMgH 1.730   1.725 -0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
C10H8 Azulene rCH 1.081   1.077 -0.005 1 11
NH3BF3 Amminetrifluoroboron rBN 1.673   1.668 -0.005 1 2
C10H8 Azulene rCH 1.083   1.078 -0.005 5 15
H2O Water rOH 0.958 ±0.000 0.953 -0.005 1 2
OH- hydroxide anion rOH 0.964   0.959 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.965 -0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.403 -0.004 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.078 -0.004 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.085 -0.004 4 10
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.596 -0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.082 -0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.085 -0.003 4 6
C2H3 vinyl rCH 1.085   1.082 -0.003 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.075 -0.003 3 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
LiO lithium oxide rLiO 1.688   1.686 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
HS Mercapto radical rSH 1.341   1.338 -0.002 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.537 -0.002 1 5
P2 Phosphorus diatomic rP#P 1.893   1.891 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.002 1 2
HS- mercapto anion rSH 1.343   1.341 -0.002 1 2
B2 Boron diatomic rBB 1.590   1.589 -0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
SO Sulfur monoxide rS=O 1.481   1.480 -0.001 1 2
PF2 Phosphorus difluoride rPF 1.579   1.578 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.505 0.000 1 2
C10H8 Azulene rC:C 1.484   1.485 0.001 7 8
C3O2 Carbon suboxide rC=O 1.146   1.147 0.001 2 4
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.494 0.001 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.461 0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.463 0.001 1 4
C10H8 Azulene rC:C 1.377   1.380 0.002 5 7
NH2CONH2 Urea rNH 0.998   1.000 0.003 4 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.500 0.003 1 2
SiF silicon monofluoride rSiF 1.604   1.608 0.003 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.174 0.004 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.005 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.007 1 2
C2H Ethynyl radical rCH 1.047   1.054 0.007 1 3
BrO Bromine monoxide rOBr 1.718   1.725 0.007 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.066 0.008 1 3
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.937 0.011 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
S2 Sulfur diatomic rS=S 1.889   1.902 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.014 1 2
C5H8O Cyclopentanone rCC 1.504   1.518 0.014 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.906 0.014 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.015 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.029 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.005 0.017 1 2
SCl sulfur monochloride rSCl 1.975   1.994 0.019 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.631 0.020 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.323 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.738 0.024 1 3
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.396 0.036 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.637 0.043 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.506 0.058 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.268 0.228 1 3
C4H10O Methyl propyl ether rCH 1.099   1.399 0.300 1 2
224 molecules.