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Average Bond Length Differences by Model Chemistry

Calculated at CISD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.005 -0.073 1 2
HNO3 Nitric acid rNO 1.406   1.364 -0.042 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.298 -0.031 1 4
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
PS phosphorus sulfide rP=S 1.900   1.884 -0.016 1 2
CN Cyano radical rC#N 1.172   1.159 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.149 -0.010 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.004 -0.010 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.320 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.008 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.108 -0.007 1 2
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.601 -0.006 1 2
F2 Fluorine diatomic rFF 1.412   1.406 -0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.748 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.288 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.472 -0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.328 -0.001 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 0.000 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.534 0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
HeH+ Helium hydride cation rHHe 0.790   0.790 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.943 0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.526 0.001 1 3
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
As4 Arsenic tetramer rAsAs 2.435   2.437 0.002 1 2
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
HS+ sulfur monohydride cation rSH 1.374   1.377 0.003 1 2
CH2CO Ketene rCH 1.083   1.085 0.003 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
SiH3F monofluorosilane rSiH 1.476   1.480 0.003 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.699 0.004 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.086 0.005 1 2
C3H8 Propane rCH 1.096   1.101 0.005 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.096 0.005 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
GeO Germanium monoxide rOGe 1.625   1.631 0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.091 0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
OH Hydroxyl radical rOH 0.970   0.976 0.006 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.560 0.007 1 2
PN Phosphorus mononitride rP#N 1.491   1.498 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.007 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.266 0.008 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.174 0.008 1 2
C3H6 Cyclopropane rCC 1.501   1.509 0.008 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
AsH3 Arsine rAsH 1.511 ±0.000 1.519 0.008 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.262 0.009 1 2
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.776 0.009 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.099 0.010 1 4
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
GeH germylidene rGeH 1.588   1.599 0.011 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.011 1 2
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.651 0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.088 0.011 2 5
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.012 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.527 0.012 1 3
CS carbon monosulfide rC#S 1.535   1.548 0.013 1 2
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.724 0.015 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.287 0.015 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.752 0.016 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.173 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.598 0.016 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.479 0.017 1 2
SiH Silylidyne rSiH 1.520   1.537 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.019 1 2
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.287 0.020 1 2
CH Methylidyne rCH 1.120   1.140 0.020 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.950 0.020 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.719 0.021 1 3
SSO Disulfur monoxide rS=S 1.884   1.906 0.022 2 3
SSO Disulfur monoxide rS=O 1.456   1.479 0.023 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.619 0.024 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.534 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.756 0.025 1 2
GeF Germanium monofluoride rFGe 1.745   1.771 0.026 1 2
Si2 Silicon diatomic rSiSi 2.246   2.273 0.027 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.512 0.031 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.463 0.032 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.578 0.033 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.034 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.130 0.035 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.200 0.036 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.087 0.037 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.391 0.038 1 2
Br2 Bromine diatomic rBrBr 2.281   2.319 0.038 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.668 0.040 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.099 0.040 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.636 0.040 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.895 0.040 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.040 1 2
SF Monosulfur monofluoride rSF 1.599   1.643 0.043 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.113 0.046 1 2
PF2 Phosphorus difluoride rPF 1.579   1.626 0.047 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.108 0.047 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.705 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.581 0.051 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.347 0.052 1 2
SiH3F monofluorosilane rSiF 1.595   1.647 0.053 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.646 0.056 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.229 0.059 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.671 0.060 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.362 0.060 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.081 0.061 1 2
BrO Bromine monoxide rOBr 1.718   1.779 0.061 1 2
CaO Calcium monoxide rOCa 1.822   1.885 0.063 1 2
AlN Aluminum nitride rN#Al 1.786   1.851 0.065 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.680 0.086 1 2
C4H10O Methyl propyl ether rCH 1.099   1.398 0.299 1 2
185 molecules.