National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   1.984 -0.236 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.617 -0.127 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.938 -0.114 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.417 -0.113 1 2
CuH Copper monohydride rHCu 1.463   1.368 -0.095 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.987 -0.091 1 2
Na2 Sodium diatomic rNaNa 3.079   2.996 -0.083 1 2
As4 Arsenic tetramer rAsAs 2.435   2.360 -0.075 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.655 -0.069 1 2
NaLi lithium sodium rLiNa 2.889   2.822 -0.067 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.882 -0.052 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.875 -0.049 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.876 -0.049 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.894 -0.048 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.126 -0.046 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.411 -0.046 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.121 -0.045 1 2
C2H Ethynyl radical rC#C 1.217   1.172 -0.045 1 2
CN Cyano radical rC#N 1.172   1.127 -0.044 1 2
CH3ONO Methyl nitrite rNO 1.398   1.354 -0.044 2 6
C6H5OCH3 Anisole rCO 1.399   1.355 -0.044 1 7
ScH Scandium monohydride rHSc 1.775 ±0.000 1.732 -0.043 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.885 -0.041 1 2
HOBr Hypobromous acid rBrO 1.834   1.794 -0.040 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.669 -0.040 1 3
SiC silicon monocarbide rC-Si 1.722   1.687 -0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.685 -0.033 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.442 -0.031 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.779 -0.031 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.031 4 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.506 -0.029 1 2
GeH germylidene rHGe 1.588   1.560 -0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.708 -0.028 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.136 -0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.326 -0.028 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.733 -0.026 1 2
As2 Arsenic diatomic rAs#As 2.103   2.078 -0.025 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.373 -0.025 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
GeF Germanium monofluoride rF-Ge 1.745   1.721 -0.024 1 2
Br2 Bromine diatomic rBrBr 2.281   2.257 -0.024 1 2
HO2 Hydroperoxy radical rOO 1.331   1.306 -0.024 1 2
C6H5OCH3 Anisole rCO 1.433   1.409 -0.024 7 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.347 -0.023 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.392 -0.023 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.113 -0.023 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.327 -0.023 1 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.089 -0.022 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.094 -0.022 1 2
F2O Difluorine monoxide rFO 1.405   1.383 -0.022 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.672 -0.021 1 2
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
H2Se Hydrogen selenide rHSe 1.460   1.440 -0.020 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.089 -0.020 2 8
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.451 -0.019 1 2
C3H6O Propylene oxide rCC 1.513   1.494 -0.019 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.478 -0.019 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.086 -0.019 2 5
F2 Fluorine diatomic rFF 1.412   1.394 -0.018 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.703 -0.018 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.529 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
HS+ sulfur monohydride cation rHS 1.374   1.359 -0.016 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.491 -0.015 1 2
BN boron nitride rB=N 1.325   1.310 -0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.156 -0.015 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.250 -0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.529 -0.015 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
C7H16 heptane rCC 1.534   1.520 -0.014 1 2
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.497 -0.013 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.413 -0.013 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.279 -0.013 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.398 -0.013 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.096 -0.012 1 5
CH3OCHO methyl formate rCO 1.437   1.425 -0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.497 -0.012 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.205 -0.012 2 5
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.378 -0.010 1 4
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
C5H8 Ethenylcyclopropane rCC 1.475   1.465 -0.010 1 2
HOCl hypochlorous acid rClO 1.691   1.681 -0.010 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
HNO3 Nitric acid rNO 1.406   1.397 -0.009 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.091 -0.009 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.459 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
C4H6 Cyclobutene rCC 1.517   1.509 -0.008 1 3
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
CH3ONO Methyl nitrite rCO 1.437   1.429 -0.008 1 2
OH Hydroxyl radical rOH 0.970   0.962 -0.007 1 2
SiH Silylidyne rSiH 1.520   1.513 -0.007 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.146 -0.007 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.260 -0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.496 -0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.768 -0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.437 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.408 -0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.329 -0.005 2 3
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.662 -0.004 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.003 1 2
HS Mercapto radical rSH 1.341   1.337 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
C2H2 Acetylene rCH 1.063   1.060 -0.003 1 3
DS Mercapto-d rSD 1.341   1.337 -0.003 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
ClCN chlorocyanogen rCCl 1.629   1.626 -0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.872 -0.003 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
HClO4 perchloric acid rOCl 1.641 ±0.002 1.639 -0.002 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.088 -0.002 2 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.503 -0.002 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.626 -0.002 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.594 -0.002 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.061 -0.002 4 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.325 -0.002 1 2
SF Monosulfur monofluoride rSF 1.599   1.598 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.082 -0.000 1 4
CH2NN diazomethane rN=N 1.139   1.139 -0.000 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 -0.000 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.000 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH2NN diazomethane rC=N 1.300   1.301 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
B2 Boron diatomic rBB 1.590   1.591 0.001 1 2
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
SiF silicon monofluoride rSiF 1.604   1.606 0.001 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.587 0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.715 0.002 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
CCl2O Phosgene rC=O 1.177   1.178 0.002 1 2
SiH3F monofluorosilane rSiF 1.595   1.596 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.657 0.002 1 2
SCl sulfur monochloride rSCl 1.975   1.977 0.002 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.654 0.002 1 2
C3H3NO Oxazole rCO 1.357   1.360 0.002 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
CS carbon monosulfide rC#S 1.535   1.537 0.002 1 2
SSO Disulfur monoxide rS=O 1.456   1.459 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.133 0.003 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.003 1 2
AlC Aluminum carbide rC=Al 1.955   1.958 0.003 1 2
SSO Disulfur monoxide rS=S 1.884   1.887 0.003 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.183 0.003 1 3
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
CCl2O Phosgene rCCl 1.737   1.741 0.004 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.207 0.005 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.089 0.005 3 9
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.596 0.006 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.545 0.006 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.613 0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.482 0.006 1 2
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
CH3CH(NH2)COOH Alanine rCC 1.509   1.517 0.008 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.174 0.008 2 3
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.518 0.008 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.041 0.008 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.902 0.010 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.229 0.010 1 4
PN Phosphorus mononitride rP#N 1.491   1.501 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.057 0.011 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.512 0.011 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.189 0.012 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.032 0.012 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.899 0.012 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.417 0.013 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.510 0.013 1 2
PO- phosphorus monoxide anion rOP 1.540   1.554 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
SO Sulfur monoxide rS=O 1.481   1.496 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.428 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.762 0.015 1 3
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.224 0.016 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.619 0.016 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.038 0.017 1 2
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.950 0.020 2 3
LiO lithium oxide rLiO 1.688   1.709 0.021 1 2
AlN Aluminum nitride rN#Al 1.786   1.808 0.022 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.689 0.022 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.025 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.850 0.025 1 2
P2 Phosphorus diatomic rP#P 1.893   1.919 0.026 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.468 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
Li2 Lithium diatomic rLiLi 2.673   2.710 0.037 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.282 0.040 1 2
O2+ diatomic oxygen cation rOO 1.116   1.156 0.040 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.022 0.046 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.086 0.084 1 2
CaCl calcium monochloride rClCa 2.437   2.521 0.084 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.250 0.210 1 3
C3H3NO Oxazole rCH 1.075   1.382 0.307 3 4
287 molecules.