National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.200 -0.046 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
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
CH3COCl Acetyl Chloride rCC 1.506   1.497 -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
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
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.079 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
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
SSO Disulfur monoxide rS=O 1.456   1.460 0.003 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
CCl carbon monochloride rCCl 1.649   1.658 0.009 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.586 0.009 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
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
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
PS phosphorus sulfide rP=S 1.900   1.911 0.011 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
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
AlC Aluminum carbide rC=Al 1.955   1.970 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
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.421 0.017 1 4
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
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.605 0.019 1 3
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
SCl sulfur monochloride rSCl 1.975   1.996 0.020 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.566 0.021 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
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
PCl5 Phosphorus pentachloride rPCl 2.124   2.154 0.030 1 5
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.287 0.247 1 3
99 molecules.