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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 MP2=FULL/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 1.986 -0.091 1 2
CP Carbon monophosphide rC#P 1.562   1.506 -0.057 1 2
SiN Silicon nitride rSiN 1.575   1.524 -0.052 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.135 -0.045 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.555 -0.041 1 2
SiC silicon monocarbide rCSi 1.722   1.680 -0.041 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.210 -0.036 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.087 -0.028 2 6
AlO Aluminum monoxide rAlO 1.618   1.590 -0.028 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.082 -0.023 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.474 -0.023 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.299 -0.022 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.137 -0.020 1 2
HS+ sulfur monohydride cation rSH 1.374   1.355 -0.020 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.488 -0.018 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.074 -0.016 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.762 -0.015 1 4
CCl carbon monochloride rCCl 1.649   1.635 -0.014 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.336 -0.014 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.705 -0.014 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.698 -0.014 2 6
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.400 -0.014 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.076 -0.014 1 3
P2H4 Diphosphine rPH 1.417   1.404 -0.013 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.357 -0.013 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.634 -0.013 1 2
CCl2 dichloromethylene rCCl 1.711   1.699 -0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.686 -0.012 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.079 -0.011 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.079 -0.011 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.043 -0.011 1 2
SiH3F monofluorosilane rSiH 1.476   1.465 -0.011 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.454 -0.010 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.469 -0.010 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.753 -0.010 1 3
SiH3Cl chlorosilane rSiH 1.475   1.465 -0.010 1 3
CH3CH2SH ethanethiol rCH 1.095   1.085 -0.010 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.080 -0.010 1 4
P2H4 Diphosphine rPH 1.414   1.404 -0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.088 -0.010 2 6
HClO4 perchloric acid rOH 0.980   0.971 -0.009 3 6
CHClCCl2 Trichloroethylene rCCl 1.720   1.711 -0.009 2 5
CH3COCl Acetyl Chloride rCCl 1.798   1.789 -0.009 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.758 -0.009 1 4
PH phosphorus monohydride rPH 1.422   1.414 -0.008 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.633 -0.008 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
HS Mercapto radical rSH 1.341   1.333 -0.008 1 2
HS- mercapto anion rSH 1.343   1.335 -0.008 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.337 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.082 -0.008 2 5
ClCN chlorocyanogen rCCl 1.629   1.622 -0.007 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.078 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.092   1.085 -0.007 1 5
CH3CH2SH ethanethiol rCH 1.090   1.083 -0.007 2 7
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.436 -0.007 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.308 -0.007 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.981 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.268 -0.006 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.869 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.514 -0.006 1 2
Si2 Silicon diatomic rSiSi 2.246   2.240 -0.006 1 2
AlS Aluminum sulfide rAlS 2.029   2.023 -0.006 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.007 -0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
BS boron sulfide rBS 1.609   1.604 -0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.046 -0.005 1 2
SCl sulfur monochloride rSCl 1.975   1.971 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
C2H3Cl Ethene, chloro- rCH 1.079   1.074 -0.005 2 5
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.606 -0.004 1 2
CCl2O Phosgene rCCl 1.737   1.733 -0.004 2 3
AlH aluminum monohydride rAlH 1.648   1.644 -0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.643 -0.003 1 2
PCl phosphorus chloride rPCl 2.018   2.014 -0.003 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.759 -0.003 1 3
SF Monosulfur monofluoride rSF 1.599   1.597 -0.003 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.032 -0.001 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.083 -0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.627 -0.001 1 2
MgS magnesium sulfide rMgS 2.143   2.142 -0.001 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
CS carbon monosulfide rC#S 1.535   1.535 0.000 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.061 0.000 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.891 0.000 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.400 0.000 2 3
BeCl beryllium monochloride rBeCl 1.797   1.797 0.000 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.059 0.001 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.021 0.001 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
PF phosphorus monofluoride rFP 1.593   1.594 0.001 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.168 0.002 1 2
SiH3F monofluorosilane rSiF 1.595   1.596 0.002 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.588 0.003 1 3
MgCl magnesium monochloride rMgCl 2.199   2.202 0.003 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.538 0.004 1 2
BeS beryllium sulfide rBe=S 1.742   1.746 0.004 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.471 0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.549 0.004 1 4
CCl2O Phosgene rC=O 1.177   1.181 0.005 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.409 0.005 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.753 0.006 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
SiF silicon monofluoride rSiF 1.604   1.610 0.006 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.935 0.006 1 2
S2 Sulfur diatomic rS=S 1.889   1.895 0.006 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.136 0.006 1 2
SSO Disulfur monoxide rS=S 1.884   1.891 0.006 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.561 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.469 0.007 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.421 0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.011 1 2
ClCN chlorocyanogen rC#N 1.161   1.171 0.011 2 3
SSO Disulfur monoxide rS=O 1.456   1.467 0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.487 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
GeO Germanium monoxide rOGe 1.625   1.638 0.014 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.841 0.016 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.627 0.016 1 3
P2 Phosphorus diatomic rP#P 1.893   1.912 0.019 1 2
AlN Aluminum nitride rN#Al 1.786   1.808 0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.447 0.023 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.623 0.025 1 2
PN Phosphorus mononitride rP#N 1.491   1.516 0.025 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 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 2.251 0.211 1 3
134 molecules.