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 HF/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.348 -0.119 1 2
Si2 Silicon diatomic rSiSi 2.246   2.146 -0.100 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.436 -0.080 4 5
F2 Fluorine diatomic rFF 1.412   1.333 -0.079 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.394 -0.078 6 8
CH3ONO Methyl nitrite rNO 1.398   1.326 -0.072 2 6
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.175 -0.071 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.335 -0.067 1 4
HNO3 Nitric acid rNO 1.406   1.340 -0.066 1 2
F2O Difluorine monoxide rFO 1.405   1.339 -0.066 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.367 -0.065 8 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.504 -0.056 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.075 -0.055 2 7
O2+ diatomic oxygen cation rOO 1.116   1.063 -0.054 1 2
C6H5OCH3 Anisole rCO 1.399   1.348 -0.051 1 7
P2+ phosphorus dimer cation rPP 1.986   1.935 -0.050 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.502 -0.049 9 12
C4H5NO 3-Methylisoxazole rCC 1.514   1.465 -0.048 1 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.329 -0.048 5 7
N2O3 Dinitrogen trioxide rN=O 1.217   1.170 -0.047 2 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.561 -0.046 1 2
O2 Oxygen diatomic rO=O 1.208   1.161 -0.046 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.041 -0.046 11 12
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.729 -0.045 1 3
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.492 -0.044 1 5
C2H2O2 Ethanedial rCH 1.132   1.088 -0.044 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.398 -0.042 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.464 -0.041 1 5
OCSe Carbonyl selenide rC=O 1.159   1.118 -0.041 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.328 -0.040 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.044 -0.039 5 6
As2 Arsenic diatomic rAs#As 2.103   2.063 -0.039 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.601 -0.039 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.043 -0.039 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.603 -0.038 1 3
NO+ nitric oxide cation rN=O 1.066   1.027 -0.038 1 2
HOBr Hypobromous acid rBrO 1.834   1.796 -0.038 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.043 -0.037 3 4
C4H4N2 1,3-Diazine rC:N 1.350   1.313 -0.037 3 5
NO Nitric oxide rN=O 1.154 ±0.000 1.117 -0.037 1 2
LiOH lithium hydroxide rOH 0.969   0.932 -0.037 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.684 -0.037 1 2
BN boron nitride rB=N 1.325   1.289 -0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.022 -0.036 12 13
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
CH2NN diazomethane rN=N 1.139   1.104 -0.035 2 3
FO Oxygen monofluoride rFO 1.354   1.319 -0.035 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.315 -0.035 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.294 -0.035 1 7
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.184 -0.035 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.568 -0.035 1 3
C6H5OCH3 Anisole rCO 1.433   1.398 -0.035 7 8
ClCN chlorocyanogen rC#N 1.161   1.126 -0.035 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.337 -0.033 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.312 -0.033 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.169 -0.033 2 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.680 -0.033 1 4
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
PN Phosphorus mononitride rP#N 1.491   1.458 -0.033 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.793 -0.032 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.466 -0.031 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.357 -0.031 1 4
C9H8 Indene rCC 1.415 ±0.170 1.384 -0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.862 -0.031 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.984 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.459 -0.031 8 14
SO+ sulfur monoxide cation rO=S 1.424   1.393 -0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.067 -0.031 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.081 -0.030 3 4
N3 azide radical rNN 1.181   1.151 -0.030 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.153 -0.029 6 7
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.533 -0.028 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.159 -0.028 1 3
C5H9N Pentanenitrile rCC 1.478   1.450 -0.028 4 6
BH+ boron monohydride cation rHB 1.215   1.187 -0.028 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.318 -0.027 2 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.077 -0.027 1 7
C2H5F fluoroethane rCF 1.398 ±0.007 1.371 -0.027 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.088 -0.027 1 2
CH2CO Ketene rC=O 1.162   1.135 -0.027 2 3
HClO4 perchloric acid rHO 0.980   0.954 -0.026 3 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.733 -0.026 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.322 -0.026 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.116 -0.026 1 3
CCl2O Phosgene rC=O 1.177   1.151 -0.026 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.151 -0.026 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.449 -0.026 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
BeO beryllium oxide rBe=O 1.331   1.305 -0.026 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.330 -0.025 3 5
CH3COCl Acetyl Chloride rCH 1.105   1.080 -0.025 2 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.155 -0.025 1 3
C4H4N2 Succinonitrile rCC 1.561   1.536 -0.025 1 2
HO2 Hydroperoxy radical rOO 1.331   1.306 -0.024 1 2
HNCO Isocyanic acid rC=O 1.164   1.139 -0.024 3 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.391 -0.024 3 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.292 -0.024 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.104 -0.024 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.075 -0.024 1 6
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.653 -0.023 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.787 -0.023 1 3
C4H10O Methyl propyl ether rCO 1.413   1.391 -0.022 1 9
HO2 Hydroperoxy radical rOH 0.971   0.949 -0.022 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.202 -0.022 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.246 -0.022 1 2
C2H2 Acetylene rC#C 1.203   1.181 -0.022 1 2
CH3ONO Methyl nitrite rCH 1.102   1.081 -0.021 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.145 -0.021 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.171 -0.021 2 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.668 -0.021 1 2
HOCl hypochlorous acid rClO 1.691   1.670 -0.021 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.293 -0.021 1 2
BO boron monoxide rB=O 1.205   1.184 -0.021 1 2
CH3OCHO methyl formate rCO 1.334   1.313 -0.021 2 3
CN Cyano radical rC#N 1.172   1.151 -0.021 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.069 -0.021 1 3
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
C5H5N Pyridine rC:C 1.400   1.380 -0.020 2 5
C6H5OH phenol rC:C 1.398   1.378 -0.020 1 2
CF Fluoromethylidyne rCF 1.276   1.256 -0.020 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.391 -0.020 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.453 -0.020 1 3
NF nitrogen fluoride rNF 1.317   1.297 -0.020 1 2
HS+ sulfur monohydride cation rHS 1.374   1.355 -0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 0.999 -0.020 2 6
NH+ imidogen cation rHN 1.070 ±0.001 1.050 -0.020 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.071 -0.019 1 4
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.018 -0.019 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.609 -0.019 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.579 -0.019 1 2
CH2NH Methanimine rCH 1.103   1.084 -0.019 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.457 -0.018 1 2
CS carbon monosulfide rC#S 1.535   1.517 -0.018 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.517 -0.018 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
C8H8 cubane rCH 1.097   1.079 -0.018 1 9
CH3OCHO methyl formate rCO 1.437   1.419 -0.018 1 2
CH3CH2CHO Propanal rCH 1.115   1.097 -0.018 3 10
PH+ phosphorus monohydride cation rHP 1.435   1.418 -0.017 1 2
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
CH2NN diazomethane rC=N 1.300   1.283 -0.017 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.320 -0.017 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.449 -0.017 1 2
C4H10O Methyl propyl ether rCH 1.107   1.090 -0.017 10 11
PO Phosphorus monoxide rP=O 1.476   1.459 -0.017 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.900 -0.017 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.149 -0.017 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.078 -0.017 5 8
DO Hydroxyl-d rDO 0.970   0.953 -0.017 1 2
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
C4H4N2 1,3-Diazine rCH 1.087   1.070 -0.017 1 7
OH Hydroxyl radical rOH 0.970   0.953 -0.016 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.900 -0.016 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.493 -0.016 1 2
HOBr Hypobromous acid rOH 0.961   0.945 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.321 -0.016 3 5
C3H4O Cyclopropanone rCC 1.575   1.559 -0.016 3 4
CH3OCHO methyl formate rCH 1.101   1.085 -0.016 3 8
CH3ONO Methyl nitrite rCO 1.437   1.421 -0.016 1 2
H2O Water rOH 0.958 ±0.000 0.942 -0.016 1 2
OH- hydroxide anion rOH 0.964   0.948 -0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.130 -0.016 2 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.085 -0.015 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.075 -0.015 1 3
C4H10O Ethoxy ethane rCO 1.411   1.396 -0.015 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.570 -0.015 1 3
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.290 -0.015 2 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.493 -0.015 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.067 -0.015 2 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.075 -0.015 1 7
SSO Disulfur monoxide rS=O 1.456   1.442 -0.015 1 2
CH3CH2OH Ethanol rCH 1.098   1.084 -0.014 1 6
CH2 Methylene rCH 1.085   1.071 -0.014 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.076 -0.014 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.252 -0.014 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.076 -0.014 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.244 -0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.083 -0.014 5 6
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.582 -0.014 1 3
NH Imidogen rNH 1.036   1.022 -0.014 1 2
CH3NC methyl isocyanide rCH 1.094   1.080 -0.014 1 4
CH Methylidyne rCH 1.120   1.106 -0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.085 -0.013 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
CH3CCH propyne rCH 1.096   1.083 -0.013 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.077 -0.013 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.430 -0.013 1 2
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
CH3ONO Methyl nitrite rCH 1.090   1.077 -0.013 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.082 -0.013 1 2
SO Sulfur monoxide rS=O 1.481   1.468 -0.013 1 2
As4 Arsenic tetramer rAsAs 2.435   2.422 -0.013 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.075 -0.013 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.316 -0.012 2 6
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.096 -0.012 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.083 -0.012 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.012 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.074 -0.012 3 7
CH3CH2CHO Propanal rCH 1.096   1.084 -0.012 1 5
C4H10O Methyl propyl ether rCO 1.408   1.396 -0.012 9 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
H2CS Thioformaldehyde rC=S 1.611   1.599 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.089 -0.011 1 11
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
CH3COCH2CH3 2-Butanone rCH 1.091   1.080 -0.011 1 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.533 -0.011 3 4
CH3COCH2CH3 2-Butanone rCH 1.096   1.085 -0.011 1 7
CH3COCH2CH3 2-Butanone rCH 1.095   1.084 -0.011 4 9
CH3NO3 Methyl nitrate rCH 1.088   1.077 -0.011 5 6
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
BF3 Borane, trifluoro- rBF 1.307   1.296 -0.011 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.082 -0.011 4 10
C4H10O Methyl propyl ether rCH 1.093   1.083 -0.010 5 6
C4H10O Methyl propyl ether rCH 1.099   1.089 -0.010 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.529 -0.010 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.080 -0.010 2 5
C2H Ethynyl radical rC#C 1.217   1.206 -0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.089 -0.010 2 6
C4H10O Ethoxy ethane rCH 1.100   1.090 -0.010 2 6
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
PF5 Phosphorus pentafluoride rFP 1.577   1.567 -0.010 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
C6H5OH phenol rCH 1.084   1.074 -0.010 2 9
MgOH magnesium hydroxide rOH 0.940   0.930 -0.010 1 3
C3H4O Methylketene rCH 1.083   1.073 -0.010 2 5
C4H6 Cyclobutene rCH 1.094   1.084 -0.010 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.076 -0.010 3 8
CH3COCH2CH3 2-Butanone rCC 1.531   1.521 -0.010 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.520 -0.010 1 3
C3H8 Propane rCH 1.096   1.087 -0.009 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.070 -0.009 3 9
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.536 -0.009 1 4
CH3CH2SH ethanethiol rCH 1.090   1.081 -0.009 2 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.075 -0.009 2 6
C5H8 Cyclopentene rCC 1.518   1.509 -0.009 2 4
C4H6 Cyclobutene rCH 1.083   1.074 -0.009 1 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.083 -0.009 1 2
C4H10O Methyl propyl ether rCH 1.094   1.085 -0.009 13 14
C2H5N Aziridine rCH 1.083   1.074 -0.009 3 5
C3H6 Cyclopropane rCH 1.083   1.075 -0.008 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.078 -0.008 2 7
CH3OCHO methyl formate rCH 1.086   1.078 -0.008 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.084 -0.008 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.082 -0.008 9 11
CH3CH2SH ethanethiol rCH 1.092   1.084 -0.008 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.081 -0.008 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.921 -0.008 1 2
CH2NN diazomethane rHC 1.075   1.067 -0.008 1 4
C2H5N Aziridine rCH 1.084   1.076 -0.008 3 6
C2H2 Acetylene rCH 1.063   1.055 -0.008 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.072 -0.008 5 11
SSO Disulfur monoxide rS=S 1.884   1.877 -0.008 2 3
C6H12 Cyclohexane rCH 1.093   1.086 -0.007 1 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.082 -0.007 9 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.558 -0.007 3 4
H2Se Hydrogen selenide rHSe 1.460   1.453 -0.007 1 2
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
C4H10O Ethoxy ethane rCH 1.092   1.085 -0.007 4 10
C6H5OH phenol rCO 1.364   1.357 -0.007 1 7
P2H4 H2PPH2 rPH 1.417   1.410 -0.007 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.729 -0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.085 -0.007 3 9
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.056 -0.007 4 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.083 -0.007 2 7
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
PO- phosphorus monoxide anion rOP 1.540   1.533 -0.007 1 2
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
C4H10O Ethoxy ethane rCH 1.090   1.084 -0.006 4 12
CH3Br methyl bromide rCH 1.082 ±0.001 1.076 -0.006 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.072 -0.006 3 9
D2 Deuterium diatomic rDD 0.742   0.735 -0.006 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.074 -0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.735 -0.006 1 2
HD Deuterium hydride rDH 0.741   0.735 -0.006 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.659 -0.006 1 2
C4H10O Methyl propyl ether rCH 1.091   1.085 -0.006 5 8
BS boron sulfide rBS 1.609   1.603 -0.006 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.506 -0.006 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.085 -0.006 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.073 -0.006 2 5
C3H4 cyclopropene rCH 1.072   1.066 -0.006 2 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 3 12
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.075 -0.005 2 6
CH3CCH propyne rCH 1.060   1.055 -0.005 3 4
CH3CHO Acetaldehyde rCH 1.086   1.081 -0.005 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.440 -0.005 7 8
HCl+ hydrogen chloride cation rHCl 1.315   1.309 -0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 5
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
C5H5N Pyridine rC:C 1.390   1.385 -0.005 3 5
C3H7SH 1-Propanethiol rCC 1.529   1.524 -0.005 7 10
CH3CH2Cl Ethyl chloride rCH 1.090   1.086 -0.005 1 3
NH2CONH2 Urea rNH 0.998   0.993 -0.005 4 8
S2 Sulfur diatomic rS=S 1.889   1.885 -0.004 1 2
C4H10O Methyl propyl ether rCC 1.530   1.526 -0.004 5 13
Cl2+ chlorine diatomic cation rClCl 1.892   1.887 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.081 -0.004 2 4
C3H3NO Oxazole rCO 1.357   1.353 -0.004 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.497 -0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.595 -0.004 1 2
P2H4 H2PPH2 rPH 1.414   1.410 -0.004 1 4
PH phosphorus monohydride rPH 1.422   1.418 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.598 -0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.349 -0.004 5 10
CH2CHF Ethene, fluoro- rCH 1.077   1.073 -0.004 2 5
C6H5OH phenol rCH 1.076   1.072 -0.004 3 10
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.239 -0.004 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.648 -0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.514 -0.003 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.511 -0.003 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.083 -0.003 3 5
CH3CH2OH Ethanol rCH 1.088   1.085 -0.003 1 5
HS Mercapto radical rSH 1.341   1.338 -0.003 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
DS Mercapto-d rSD 1.341   1.338 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.085 -0.002 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
C4H6 Cyclobutene rCC 1.517   1.515 -0.002 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.532 -0.002 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.509 -0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.412 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.744 -0.002 1 2
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.774 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.078 -0.001 1 9
BeS beryllium sulfide rBe=S 1.742   1.740 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
C4H6O Cyclobutanone rCC 1.527   1.526 -0.001 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.527 -0.001 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.083 -0.001 3 9
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C4H6O Cyclobutanone rCC 1.556   1.556 -0.000 3 5
C3H7N Cyclopropylamine rCH 1.080   1.080 -0.000 1 2
C3H4O Methylketene rCH 1.083   1.083 -0.000 3 6
C5H10 2-Pentene, (E)- rCC 1.484   1.484 0.000 4 11
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.413 0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.343 0.001 1 2
C3H6O Propylene oxide rCC 1.513   1.514 0.001 2 6
AlS Aluminum sulfide rAlS 2.029   2.030 0.001 1 2
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
GeH germylidene rHGe 1.588   1.589 0.001 1 2
SiH Silylidyne rSiH 1.520   1.522 0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.002 1 2
CH3CH2OH Ethanol rCH 1.086   1.088 0.002 2 8
C5H8 Spiropentane rCC 1.470   1.472 0.002 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
C4H4N2 Succinonitrile rCC 1.465   1.467 0.002 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.777 0.002 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.933 0.003 2 3
C4H10O Methyl propyl ether rCH 1.086   1.089 0.003 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.503 0.003 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.801 0.003 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.557 0.003 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.555 0.004 3 6
BCl boron monochloride rBCl 1.719 ±0.000 1.723 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
AlH aluminum monohydride rAlH 1.648   1.652 0.004 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.768 0.005 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.523 0.005 3 7
PF phosphorus monofluoride rFP 1.593   1.597 0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.480 0.005 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.331 0.005 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.510 0.005 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.517 0.005 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.471 0.005 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.929 0.005 1 3
CCl2 dichloromethylene rCCl 1.711   1.717 0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.783 0.006 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.476 0.006 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.476 0.006 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.406 0.006 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.513 0.006 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.355 0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.423 0.007 1 5
N(CH3)3 Trimethylamine rCH 1.088   1.095 0.007 2 5
SiH3F monofluorosilane rSiF 1.595   1.602 0.008 1 2
MgOH magnesium hydroxide rMgO 1.767   1.775 0.008 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.598 0.008 1 2
SiF silicon monofluoride rSiF 1.604   1.613 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.077 0.008 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.663 0.009 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
C4H4N2 Pyridazine rCH 1.064   1.073 0.009 1 5
CCl2O Phosgene rCCl 1.737   1.746 0.010 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
C2H Ethynyl radical rCH 1.047   1.056 0.010 1 3
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.723 0.011 2 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.937 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
C3O2 Carbon suboxide rC=C 1.251   1.263 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.816 0.012 8 9
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.476 0.013 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.803 0.013 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.444 0.013 1 2
ClCN chlorocyanogen rCCl 1.629   1.643 0.014 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.735 0.015 2 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.437 0.015 5 14
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.532 0.016 10 13
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.005 0.017 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.422 0.018 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.038 0.018 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.728 0.019 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
LiO lithium oxide rLiO 1.688   1.709 0.021 1 2
MgF Magnesium monofluoride rMgF 1.750   1.771 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 5 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.535 0.021 3 9
LiCl- lithium chloride anion rLiCl 2.180   2.201 0.021 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.896 0.021 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.771 0.024 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.589 0.025 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.623 0.027 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.048 0.028 1 3
AlC Aluminum carbide rC=Al 1.955   1.983 0.028 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.062 0.029 1 4
SiN Silicon nitride rSiN 1.575   1.606 0.031 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.031 1 2
MgO magnesium oxide rMgO 1.749   1.780 0.031 1 2
CCl carbon monochloride rCCl 1.649   1.681 0.032 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.156 0.032 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.165 0.035 1 2
MgS magnesium sulfide rMgS 2.143   2.178 0.035 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.201 0.037 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.101 0.039 1 2
BeCl beryllium monochloride rBeCl 1.797   1.837 0.039 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.652 0.041 1 3
PCl phosphorus chloride rPCl 2.018   2.059 0.041 1 2
SCl sulfur monochloride rSCl 1.975   2.017 0.042 1 2
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.405 0.045 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.066 0.045 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.216 0.046 1 2
BrO Bromine monoxide rOBr 1.718   1.764 0.046 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.551 0.049 1 2
AlN Aluminum nitride rN#Al 1.786   1.840 0.053 1 2
SiC silicon monocarbide rC-Si 1.722   1.776 0.054 1 2
CP Carbon monophosphide rC#P 1.562   1.618 0.056 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.137 0.059 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.670 0.060 1 2
MgCl magnesium monochloride rMgCl 2.199   2.261 0.062 1 2
PS phosphorus sulfide rP=S 1.900   1.964 0.064 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.563 0.066 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.333 0.069 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.805 0.081 1 2
AlO Aluminum monoxide rAlO 1.618   1.702 0.085 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.833 0.088 1 2
NO3 Nitrogen trioxide rNO 1.238   1.341 0.103 1 2
CuH Copper monohydride rHCu 1.463   1.567 0.104 1 2
Li2 Lithium diatomic rLiLi 2.673   2.779 0.106 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.620 0.107 9 10
KF Potassium Fluoride rKF 2.171 ±0.000 2.297 0.126 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.189 0.137 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.386 0.144 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.127 0.151 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.119 0.152 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.831 0.165 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.172 0.170 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.992 0.171 1 2
CaCl calcium monochloride rClCa 2.437   2.649 0.212 1 2
Cu2 Copper dimer rCuCu 2.220   2.435 0.216 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.290 0.250 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.391 0.304 1 2
C3H3NO Oxazole rCH 1.075   1.384 0.309 3 4
500 molecules.