National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.990 -0.087 1 2
CP Carbon monophosphide rC#P 1.562   1.512 -0.050 1 2
SiN Silicon nitride rSiN 1.575   1.527 -0.048 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.558 -0.038 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.154 -0.026 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.477 -0.020 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.073 -0.017 1 3
SH+ sulfur monohydride cation rHS 1.374   1.358 -0.017 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.338 -0.012 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.404 -0.010 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
AlO Aluminum monoxide rAlO 1.618   1.608 -0.010 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
P2H4 H2PPH2 rPH 1.417   1.408 -0.009 1 3
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
CHClCCl2 Trichloroethylene rCCl 1.712   1.704 -0.008 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CCl carbon monochloride rCCl 1.649   1.643 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.458 -0.006 1 2
P2H4 H2PPH2 rPH 1.414   1.409 -0.005 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.474 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.714 -0.005 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.340 -0.005 1 2
PH phosphorus monohydride rPH 1.422   1.417 -0.005 1 2
SH Mercapto radical rSH 1.341   1.336 -0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.310 -0.004 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.120 -0.004 1 5
DS Mercapto-d rSD 1.341   1.336 -0.004 1 2
CCl2 dichloromethylene rCCl 1.711   1.707 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.760 -0.004 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.637 -0.004 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.271 -0.004 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.439 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
SiH Silylidyne rSiH 1.520   1.517 -0.003 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.717 -0.003 2 5
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
AlS Aluminum sulfide rAlS 2.029   2.027 -0.002 1 2
ClCN chlorocyanogen rCCl 1.629   1.627 -0.002 1 2
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
HOCl hypochlorous acid rClO 1.691   1.689 -0.001 1 3
SF Monosulfur monofluoride rSF 1.599   1.598 -0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.645 -0.001 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.797 -0.001 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.020 -0.000 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.079 -0.000 2 5
Cl2 Chlorine diatomic rClCl 1.988   1.988 0.000 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.629 0.001 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.612 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
BS boron sulfide rBS 1.609   1.610 0.001 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.580 0.003 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
CCl2O Phosgene rCCl 1.737   1.740 0.003 2 3
SCl sulfur monochloride rSCl 1.975   1.978 0.003 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.765 0.003 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.404 0.004 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.879 0.004 1 2
PF phosphorus monofluoride rFP 1.593   1.596 0.004 1 2
PCl phosphorus chloride rPCl 2.018   2.022 0.005 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.896 0.005 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.590 0.005 1 3
CS carbon monosulfide rC#S 1.535   1.540 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.005 1 2
SiH3F monofluorosilane rSiF 1.595   1.601 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
Si2 Silicon diatomic rSiSi 2.246   2.253 0.007 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.541 0.007 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.474 0.008 1 2
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
SiF silicon monofluoride rSiF 1.604   1.613 0.008 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.070 0.008 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.412 0.008 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.041 0.008 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.030 0.010 1 3
SO Sulfur monoxide rS=O 1.481   1.491 0.010 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.565 0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.424 0.012 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.759 0.012 1 3
MgS magnesium sulfide rMgS 2.143   2.154 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.013 1 2
BeCl beryllium chloride rBeCl 1.797   1.811 0.013 1 2
PO Phosphorus monoxide rP=O 1.476   1.490 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.014 1 2
ClCN chlorocyanogen rC#N 1.161   1.175 0.015 2 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
BeS beryllium sulfide rBe=S 1.742   1.757 0.016 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
MgCl magnesium monochloride rMgCl 2.199   2.217 0.018 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.845 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.022 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.633 0.022 1 3
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
P2 Phosphorus diatomic rP#P 1.893   1.919 0.026 1 2
AlN Aluminum nitride rN#Al 1.786   1.814 0.028 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.626 0.028 1 2
PN Phosphorus mononitride rP#N 1.491   1.522 0.031 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.270 0.230 1 3
116 molecules.