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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PCl5 Phosphorus pentachloride rPCl 2.214   2.154 -0.060 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.200 -0.046 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.141 -0.039 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.581 -0.015 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CP Carbon monophosphide rC#P 1.562   1.553 -0.009 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
SiN Silicon nitride rSiN 1.575   1.566 -0.009 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.362 -0.008 1 2
PN Phosphorus mononitride rP#N 1.491   1.483 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
ClCN chlorocyanogen rC#N 1.161   1.153 -0.007 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.180 -0.007 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.338 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.005 1 2
SH+ sulfur monohydride cation rHS 1.374   1.370 -0.005 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.493 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.822 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
CCl2O Phosgene rC=O 1.177   1.174 -0.003 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.412 -0.002 1 2
BeS beryllium sulfide rBe=S 1.742   1.740 -0.002 1 2
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
CH3CH2SH ethanethiol rCH 1.090   1.089 -0.001 2 7
SiHCl3 Trichlorosilane rSiH 1.464   1.463 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 0.000 1 2
P2H4 H2PPH2 rPH 1.417   1.417 0.000 1 3
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.001 1 2
BS boron sulfide rBS 1.609   1.610 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.023 0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.417 0.003 1 4
PO Phosphorus monoxide rP=O 1.476   1.479 0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.722 0.003 1 2
ClCN chlorocyanogen rCCl 1.629   1.632 0.003 1 2
AlN Aluminum nitride rN#Al 1.786   1.789 0.003 1 2
HOCl hypochlorous acid rOH 0.964   0.967 0.003 1 2
SSO Disulfur monoxide rS=O 1.456   1.460 0.003 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.471 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.428 0.005 1 2
SH Mercapto radical rSH 1.341   1.347 0.006 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.718 0.006 2 6
DS Mercapto-d rSD 1.341   1.347 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
AlO Aluminum monoxide rAlO 1.618   1.624 0.006 1 2
MgS magnesium sulfide rMgS 2.143   2.150 0.008 1 2
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
BeCl beryllium chloride rBeCl 1.797   1.805 0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.009 1 2
CCl carbon monochloride rCCl 1.649   1.658 0.009 1 2
PF5 Phosphorus pentafluoride rPF 1.577   1.586 0.009 1 5
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
SF Monosulfur monofluoride rSF 1.599   1.609 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.604 0.010 1 2
PF phosphorus monofluoride rPF 1.593   1.603 0.010 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.410 0.010 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.423 0.010 1 2
HOCl hypochlorous acid rClO 1.691   1.702 0.011 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.886 0.011 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.731 0.011 2 5
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.623 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.566 0.012 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.641 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.013 1 2
AlH aluminum monohydride rAlH 1.648   1.661 0.013 1 2
S2 Sulfur diatomic rS=S 1.889   1.903 0.014 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.549 0.015 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.779 0.015 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.015 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.657 0.016 1 3
AlS Aluminum sulfide rAlS 2.029   2.045 0.016 1 2
CCl2 dichloromethylene rCCl 1.711   1.727 0.016 1 2
PCl phosphorus chloride rPCl 2.018   2.034 0.017 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.421 0.017 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.909 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.069 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
ClF3 Chlorine trifluoride rFCl 1.697   1.715 0.019 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.605 0.019 1 3
SCl sulfur monochloride rSCl 1.975   1.995 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
CCl2O Phosgene rCCl 1.737   1.756 0.020 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.566 0.021 1 4
ClF3 Chlorine trifluoride rFCl 1.597   1.618 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
Si2 Silicon diatomic rSiSi 2.246   2.268 0.022 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.024 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.044 0.024 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.636 0.025 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.788 0.026 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.826 0.028 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.031 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.782 0.035 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.641 0.043 1 2
115 molecules.