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Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.088 -0.442 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.978 -0.100 1 2
PS phosphorus sulfide rP=S 1.900   1.831 -0.069 1 2
CN Cyano radical rC#N 1.172   1.126 -0.045 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.300 -0.029 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.087 -0.028 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.579 -0.028 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
F2 Fluorine diatomic rFF 1.412   1.385 -0.027 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.090 -0.027 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.129 -0.024 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.299 -0.022 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.915 -0.020 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.612 -0.020 1 2
OCSe Carbonyl selenide rC=O 1.159   1.139 -0.019 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.273 -0.019 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.621 -0.019 1 2
IF Iodine monofluoride rFI 1.910   1.891 -0.018 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
NO+ nitric oxide cation rN=O 1.066   1.048 -0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
HS+ sulfur monohydride cation rSH 1.374   1.357 -0.017 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.592 -0.017 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.958 -0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.629 -0.017 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
As4 Arsenic tetramer rAsAs 2.435   2.419 -0.016 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.957 -0.016 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.120 -0.016 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.409 -0.015 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.682 -0.015 1 3
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.142 -0.015 1 2
CH3CH2CHO Propanal rCH 1.105   1.091 -0.014 2 8
CF Fluoromethylidyne rCF 1.276   1.262 -0.014 1 2
CH3CH2CHO Propanal rCH 1.115   1.101 -0.014 3 10
B2H6 Diborane rBH 1.320   1.306 -0.014 1 3
CH3CHO Acetaldehyde rCH 1.114   1.101 -0.013 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.540 -0.013 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.148 -0.013 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.450 -0.012 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.765 -0.012 1 4
BO boron monoxide rB=O 1.205   1.193 -0.012 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.981 -0.011 1 2
CH2CO Ketene rC=O 1.162   1.151 -0.011 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.333 -0.011 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.748 -0.011 1 2
CH3CH2CHO Propanal rCH 1.096   1.085 -0.011 1 5
CH3CCH propyne rCH 1.096   1.086 -0.010 1 5
CH2CO Ketene rCH 1.083   1.072 -0.010 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.637 -0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.602 -0.009 1 2
CH3CH2SH ethanethiol rCH 1.095   1.086 -0.009 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.440 -0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.537 -0.008 1 4
MgH magnesium monohydride rMgH 1.730   1.721 -0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.085 -0.008 4 8
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.620 -0.008 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.077 -0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.687 -0.008 1 3
C3H8 Propane rCH 1.096   1.088 -0.008 1 4
PF2 Phosphorus difluoride rPF 1.579   1.572 -0.007 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.087 -0.007 4 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.007 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.083 -0.007 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.007 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.308 -0.007 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.251 -0.007 1 2
C3H4 cyclopropene rCH 1.088   1.082 -0.006 1 6
CH3CH2SH ethanethiol rCH 1.090   1.084 -0.006 2 7
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH3CH2SH ethanethiol rCH 1.092   1.086 -0.006 1 5
LiOH lithium hydroxide rLiO 1.582   1.576 -0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.079 -0.005 1 3
HS- mercapto anion rSH 1.343   1.338 -0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.076 -0.005 1 2
C2H5I Ethyl iodide rHC 1.093   1.088 -0.005 2 6
PH phosphorus monohydride rPH 1.422   1.418 -0.005 1 2
H2O Water rOH 0.958 ±0.000 0.953 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.088 -0.004 1 3
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.427 -0.004 1 2
CaO Calcium monoxide rOCa 1.822   1.818 -0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.079 -0.003 1 3
C3H4 cyclopropene rCH 1.072   1.069 -0.003 2 4
CH3CHO Acetaldehyde rCH 1.086   1.083 -0.003 2 5
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.074 -0.002 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.458 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.086 -0.002 4 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
SiH2F2 difluorosilane rSiH 1.462   1.460 -0.001 1 4
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.058 -0.001 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.321 0.000 1 2
C3O2 Carbon suboxide rC=O 1.146   1.147 0.001 2 4
SiH3Cl chlorosilane rSiCl 2.051   2.052 0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.002 1 2
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.099 0.003 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.896 0.004 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.474 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
I2 Iodine diatomic rII 2.665   2.673 0.008 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.145 0.008 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.619 0.009 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.075 0.009 1 4
LiI Lithium Iodide rLiI 2.392 ±0.000 2.406 0.014 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.309 0.014 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.261 0.019 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.890 0.022 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.324 0.022 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.644 0.050 1 2
C4H10O Methyl propyl ether rCH 1.099   1.402 0.303 1 2
132 molecules.