National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
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
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.581 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -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 Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
SiC silicon monocarbide rCSi 1.722   1.714 -0.008 1 2
HClO4 perchloric acid rOH 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 ±0.003 1.338 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
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
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
S2+ sulfur diatomic 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
H2CSe Selenoformaldehyde rC=Se 1.753   1.753 0.000 1 2
P2H4 Diphosphine rPH 1.417   1.417 0.000 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.462 0.000 1 2
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
C2H3Cl 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 Diphosphine 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
SSO Disulfur monoxide rS=O 1.456   1.460 0.003 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.702 0.004 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
GeO Germanium monoxide rOGe 1.625   1.629 0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.718 0.006 2 6
HS- mercapto anion rSH 1.343   1.349 0.006 1 2
AlO Aluminum monoxide rAlO 1.618   1.624 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 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 monochloride rBeCl 1.797   1.805 0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.586 0.009 1 5
CCl carbon monochloride rCCl 1.649   1.658 0.009 1 2
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
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
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
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.442 0.011 1 2
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
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
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
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.782 0.015 1 4
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 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
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.613 0.017 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.017 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.909 0.017 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.072 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
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.177 0.020 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
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.560 0.021 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 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
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.038 0.025 1 2
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
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.092 0.033 1 3
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
HCl+ hydrogen chloride cation rHCl 1.315   1.581 0.267 1 2
125 molecules.