return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/6-311+G(3df,2p)

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 1.977 -0.100 1 2
PS phosphorus sulfide rP=S 1.900   1.832 -0.068 1 2
CN Cyano radical rC#N 1.172   1.127 -0.045 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.559 -0.037 2 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.297 -0.032 1 4
F2 Fluorine diatomic rFF 1.412   1.381 -0.031 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.086 -0.029 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.580 -0.027 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.626 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.129 -0.025 1 2
CaO Calcium monoxide rOCa 1.822   1.801 -0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.139 -0.020 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.301 -0.020 1 2
CF Fluoromethylidyne rCF 1.276   1.257 -0.019 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.620 -0.019 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.679 -0.019 1 3
N3 azide radical rNN 1.181   1.163 -0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.048 -0.018 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.406 -0.018 1 2
GeO Germanium monoxide rOGe 1.625   1.608 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.509 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.957 -0.016 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.447 -0.015 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.762 -0.015 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.088 -0.015 1 3
PO Phosphorus monoxide rP=O 1.476   1.461 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
BO boron monoxide rB=O 1.205   1.190 -0.015 1 2
HS+ sulfur monohydride cation rSH 1.374   1.360 -0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.632 -0.014 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.540 -0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.245 -0.013 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CH2CO Ketene rC=O 1.162   1.150 -0.012 2 3
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.117 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.010 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.638 -0.009 1 2
CH2CO Ketene rCH 1.083   1.074 -0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.687 -0.008 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.090 -0.008 2 6
CH3CH2SH ethanethiol rCH 1.095   1.087 -0.008 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.008 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.336 -0.008 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
CH3CH2CHO Propanal rCC 1.509   1.502 -0.007 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.538 -0.007 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.086 -0.007 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.761 -0.006 1 4
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.084 -0.006 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.005 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.426 -0.005 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.623 -0.005 1 2
H2O Water rOH 0.958 ±0.000 0.953 -0.005 1 2
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
OH Hydroxyl radical rOH 0.970   0.965 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.090   1.086 -0.004 2 7
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.055 -0.004 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.755 -0.004 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.733 -0.003 1 2
HS- mercapto anion rSH 1.343   1.341 -0.003 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.419 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
PF2 Phosphorus difluoride rPF 1.579   1.577 -0.002 1 2
As4 Arsenic tetramer rAsAs 2.435   2.433 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.090 -0.002 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.079 -0.001 1 2
LiOH lithium hydroxide rLiO 1.582   1.580 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 -0.001 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.448 -0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 -0.001 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.709 -0.000 1 3
C3O2 Carbon suboxide rC=O 1.146   1.146 0.000 2 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 0.000 1 2
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.051 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.415 0.001 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.612 0.001 1 2
MgH magnesium monohydride rMgH 1.730   1.731 0.002 1 2
S2 Sulfur diatomic rS=S 1.889   1.891 0.002 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.245 0.003 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.140 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.025 0.004 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
Br2 Bromine diatomic rBrBr 2.281   2.287 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.010 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.726 0.012 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.307 0.012 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.320 0.019 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.638 0.045 1 2
C4H10O Methyl propyl ether rCH 1.099   1.398 0.299 1 2
124 molecules.