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 HF/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.561 -0.080 1 3
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.176 -0.070 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.533 -0.065 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.645 -0.052 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.375 -0.049 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.776 -0.049 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.538 -0.047 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.584 -0.044 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.370 -0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.448 -0.043 1 2
SSO Disulfur monoxide rS=O 1.456   1.413 -0.043 1 2
P2 Phosphorus diatomic rP#P 1.893   1.851 -0.042 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.405 -0.038 1 2
SO Sulfur monoxide rS=O 1.481   1.443 -0.038 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.502 -0.037 1 5
PO Phosphorus monoxide rP=O 1.476   1.439 -0.036 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.314 -0.036 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.426 -0.036 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.561 -0.035 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.336 -0.034 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.612 -0.034 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.366 -0.034 2 3
ClCN chlorocyanogen rC#N 1.161   1.127 -0.034 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.511 -0.034 1 4
GeO Germanium monoxide rOGe 1.625   1.591 -0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.858 -0.034 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.313 -0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.477 -0.032 1 2
SF Monosulfur monofluoride rSF 1.599   1.567 -0.032 1 2
SSO Disulfur monoxide rS=S 1.884   1.852 -0.032 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.943 -0.030 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
HClO4 perchloric acid rOH 0.980   0.951 -0.029 3 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.292 -0.028 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.138 -0.028 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.161 -0.026 1 3
S2 Sulfur diatomic rS=S 1.889   1.863 -0.026 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.079 -0.026 2 5
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.378 -0.026 1 4
CCl2O Phosgene rC=O 1.177   1.153 -0.024 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.554 -0.023 1 5
CS carbon monosulfide rC#S 1.535   1.512 -0.023 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.512 -0.022 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.391 -0.022 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.732 -0.021 1 2
H2CS Thioformaldehyde rC=S 1.611   1.590 -0.021 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.070 -0.020 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.412 -0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.332 -0.019 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.911 -0.018 1 2
SiF silicon monofluoride rSiF 1.604   1.587 -0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.577 -0.017 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.073 -0.017 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.075 -0.015 1 3
BeS beryllium sulfide rBe=S 1.742   1.726 -0.015 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.075 -0.015 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.142 -0.015 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.075 -0.015 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.540 -0.014 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.784 -0.014 1 4
P2H4 Diphosphine rPH 1.417   1.404 -0.013 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.764 -0.013 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.072 -0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.642 -0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.086 -0.012 2 6
Cl2 Chlorine diatomic rClCl 1.988   1.976 -0.012 1 2
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
SiHCl3 Trichlorosilane rSiH 1.464   1.453 -0.011 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
BS boron sulfide rBS 1.609   1.599 -0.011 1 2
P2H4 Diphosphine rPH 1.414   1.404 -0.010 1 4
CCl2 dichloromethylene rCCl 1.711   1.701 -0.010 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.265 -0.010 1 2
CH3CH2SH ethanethiol rCH 1.090   1.080 -0.010 2 7
AlS Aluminum sulfide rAlS 2.029   2.020 -0.009 1 2
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
HS- mercapto anion rSH 1.343   1.336 -0.007 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.757 -0.007 1 3
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.014 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.514 -0.006 1 2
MgS magnesium sulfide rMgS 2.143   2.138 -0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.079 -0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.009 -0.004 1 2
CCl2O Phosgene rCCl 1.737   1.732 -0.004 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.050 -0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.709 -0.003 2 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.765 -0.002 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.646 -0.001 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.057 -0.001 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.720 0.000 1 2
AlH aluminum monohydride rAlH 1.648   1.648 0.000 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.721 0.001 2 5
ClCN chlorocyanogen rCCl 1.629   1.631 0.002 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.769 0.007 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.885 0.010 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.135 0.011 1 5
SCl sulfur monochloride rSCl 1.975   1.986 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.011 1 2
CCl carbon monochloride rCCl 1.649   1.661 0.011 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.032 0.012 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.760 0.013 1 3
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
BeCl beryllium monochloride rBeCl 1.797   1.813 0.016 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.037 0.017 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.150 0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.104 0.026 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.639 0.027 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.639 0.028 1 2
AlN Aluminum nitride rN#Al 1.786   1.822 0.036 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
SiC silicon monocarbide rCSi 1.722   1.759 0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.541 0.044 1 2
AlO Aluminum monoxide rAlO 1.618   1.682 0.064 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.282 0.242 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.581 0.267 1 2
127 molecules.