National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
F2 Fluorine diatomic rFF 1.412   1.328 -0.084 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.435 -0.081 4 5
CH3ONO Methyl nitrite rNO 1.398   1.323 -0.075 2 6
HNO3 Nitric acid rNO 1.406   1.332 -0.074 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.328 -0.074 1 4
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.175 -0.071 1 2
F2O Difluorine monoxide rFO 1.405   1.335 -0.070 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.573 -0.068 1 3
C6H6 Fulvene rCH 1.130 ±0.030 1.074 -0.056 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.505 -0.055 3 5
O2+ diatomic oxygen cation rOO 1.116   1.062 -0.054 1 2
C6H5OCH3 Anisole rCO 1.399   1.345 -0.054 1 7
P2+ phosphorus dimer cation rPP 1.986   1.933 -0.053 1 2
HOBr Hypobromous acid rBrO 1.834   1.781 -0.053 2 3
C5H10 2-Pentene, (E)- rCC 1.576   1.523 -0.053 11 15
ClFO3 Perchloryl fluoride rFCl 1.598   1.546 -0.052 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.669 -0.052 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.325 -0.052 5 7
O2 Oxygen diatomic rO=O 1.208   1.160 -0.048 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.394 -0.046 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.491 -0.045 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.716 -0.043 1 2
As2 Arsenic diatomic rAs#As 2.103   2.061 -0.042 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.382 -0.042 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.769 -0.041 1 3
FO Oxygen monofluoride rFO 1.354   1.313 -0.041 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.939 -0.041 6 8
C2H2O2 Ethanedial rCH 1.132   1.091 -0.041 1 3
HOCl hypochlorous acid rClO 1.691   1.651 -0.040 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.785 -0.040 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.328 -0.040 1 2
NO+ nitric oxide cation rN=O 1.066   1.027 -0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.590 -0.039 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.141 -0.039 1 2
LiOH lithium hydroxide rOH 0.969   0.931 -0.038 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.116 -0.038 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.548 -0.038 1 3
PN Phosphorus mononitride rP#N 1.491   1.453 -0.037 1 2
C6H5OCH3 Anisole rCO 1.433   1.396 -0.037 7 8
BeO beryllium oxide rBe=O 1.331   1.294 -0.037 1 2
P2 Phosphorus diatomic rP#P 1.893   1.857 -0.036 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.314 -0.036 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
BN boron nitride rB=N 1.325   1.290 -0.035 1 2
ClCN chlorocyanogen rC#N 1.161   1.126 -0.034 2 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.398 -0.034 4 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.295 -0.034 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.336 -0.034 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.311 -0.034 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.355 -0.033 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.317 -0.033 3 5
HF+ hydrogen fluoride cation rHF 1.014   0.982 -0.032 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.482 -0.032 3 9
SSO Disulfur monoxide rS=O 1.456   1.425 -0.032 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.465 -0.032 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
N3 azide radical rNN 1.181   1.150 -0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.067 -0.031 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
CH3ONO Methyl nitrite rN=O 1.182   1.153 -0.029 6 7
HO2 Hydroperoxy radical rOO 1.331   1.301 -0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.452 -0.029 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.385 -0.029 1 2
PO Phosphorus monoxide rP=O 1.476   1.447 -0.029 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.008 -0.029 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.076 -0.028 1 7
HClO4 perchloric acid rHO 0.980   0.952 -0.028 3 6
BH+ boron monohydride cation rHB 1.215   1.187 -0.028 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.087 -0.028 1 2
PO- phosphorus monoxide anion rOP 1.540   1.512 -0.028 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.416 -0.027 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.448 -0.027 3 4
CH2CO Ketene rC=O 1.162   1.135 -0.027 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.518 -0.027 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.160 -0.027 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.445 -0.027 6 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.289 -0.027 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.487 -0.026 9 10
C5H12O Butane, 1-methoxy- rCO 1.415   1.389 -0.026 3 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.322 -0.026 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.079 -0.026 2 5
C4H4N2 Succinonitrile rCC 1.561   1.535 -0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.493 -0.025 3 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.330 -0.025 3 5
HNCO Isocyanic acid rC=O 1.164   1.139 -0.025 3 4
CN- cyanide anion rC#N 1.177 ±0.004 1.152 -0.025 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.485 -0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.575 -0.025 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.473 -0.024 1 2
C4H10O Methyl propyl ether rCO 1.413   1.389 -0.024 1 9
NF nitrogen fluoride rNF 1.317   1.293 -0.024 1 2
CCl2O Phosgene rC=O 1.177   1.152 -0.024 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.104 -0.024 1 2
HO2 Hydroperoxy radical rOH 0.971   0.947 -0.024 1 3
SH+ sulfur monohydride cation rHS 1.374   1.351 -0.023 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.869 -0.023 1 2
C2H2 Acetylene rC#C 1.203   1.180 -0.022 1 2
CH3ONO Methyl nitrite rCH 1.102   1.080 -0.022 1 4
CN Cyano radical rC#N 1.172   1.150 -0.022 1 2
CF Fluoromethylidyne rCF 1.276   1.254 -0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.624 -0.022 1 2
MgO magnesium oxide rMgO 1.749   1.727 -0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.144 -0.022 2 3
BO boron monoxide rB=O 1.205   1.183 -0.022 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.389 -0.022 1 2
CH3OCHO methyl formate rCO 1.334   1.312 -0.022 2 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.068 -0.022 1 3
SSO Disulfur monoxide rS=S 1.884   1.863 -0.021 2 3
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.021 1 8
CH3NH2 methyl amine rNH 1.018 ±0.001 0.997 -0.021 2 6
OH- hydroxide anion rOH 0.964   0.944 -0.020 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.294 -0.020 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.204 -0.020 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.070 -0.020 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
ClFO3 Perchloryl fluoride rCl=O 1.400   1.380 -0.020 2 3
CH2NH Methanimine rCH 1.103   1.083 -0.020 1 3
C5H5N Pyridine rC:C 1.400   1.380 -0.020 2 5
CS carbon monosulfide rC#S 1.535   1.515 -0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.248 -0.020 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.050 -0.020 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.416 -0.020 1 2
CH3OCHO methyl formate rCO 1.437   1.417 -0.020 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.452 -0.019 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.717 -0.019 1 2
C8H8 cubane rCH 1.097   1.078 -0.019 1 9
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
CH3ONO Methyl nitrite rCO 1.437   1.419 -0.018 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.346 -0.018 8 9
BF Boron monofluoride rBF 1.267 ±0.000 1.248 -0.018 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.899 -0.018 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.274 -0.018 1 2
CH3CH2CHO Propanal rCH 1.115   1.097 -0.018 3 10
OH Hydroxyl radical rOH 0.970   0.952 -0.018 1 2
C4H10O Methyl propyl ether rCH 1.107   1.089 -0.018 10 11
HOBr Hypobromous acid rOH 0.961   0.943 -0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.899 -0.018 1 2
S2 Sulfur diatomic rS=S 1.889   1.872 -0.018 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.077 -0.018 5 8
H2CS Thioformaldehyde rC=S 1.611   1.593 -0.018 1 2
C4H10O Ethoxy ethane rCO 1.411   1.394 -0.017 1 2
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.517 -0.017 1 2
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.320 -0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.241 -0.017 1 2
As4 Arsenic tetramer rAsAs 2.435   2.418 -0.017 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.083 -0.017 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.073 -0.017 1 3
H2O Water rOH 0.958 ±0.000 0.941 -0.017 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.071 -0.016 1 7
PF5 Phosphorus pentafluoride rFP 1.577   1.561 -0.016 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.400 -0.016 1 5
CH3OCHO methyl formate rCH 1.101   1.085 -0.016 3 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.321 -0.016 3 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.071 -0.016 11 12
C6H5OH phenol rC:C 1.398   1.382 -0.016 1 2
C3H4O Cyclopropanone rCC 1.575   1.559 -0.016 3 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.074 -0.016 1 7
NH Imidogen rNH 1.036   1.021 -0.015 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.519 -0.015 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.075 -0.015 1 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.407 -0.015 5 14
CH3CH2OH Ethanol rCH 1.098   1.083 -0.015 1 6
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.075 -0.015 1 4
C6H5OH phenol rCO 1.364   1.349 -0.015 1 7
CH3NC methyl isocyanide rCH 1.094   1.079 -0.015 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.082 -0.015 5 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.291 -0.014 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.068 -0.014 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.516 -0.014 1 3
CH3CCH propyne rCH 1.096   1.082 -0.014 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.069 -0.014 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.074 -0.014 2 3
CH2CO Ketene rCH 1.083   1.069 -0.014 1 4
C6H12 Cyclohexane rCH 1.101   1.088 -0.014 1 7
CH2O2 Dioxirane rCH 1.090 ±0.002 1.077 -0.013 1 2
C4H10O Methyl propyl ether rCO 1.408   1.395 -0.013 9 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CH3ONO Methyl nitrite rCH 1.090   1.077 -0.013 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.067 -0.013 3 4
CH3CH2CHO Propanal rCH 1.096   1.083 -0.013 1 5
BeS beryllium sulfide rBe=S 1.742   1.729 -0.013 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.315 -0.013 2 6
GeF Germanium monofluoride rF-Ge 1.745   1.733 -0.012 1 2
C2H Ethynyl radical rC#C 1.217   1.204 -0.012 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.066 -0.012 3 4
PF+ phosphorus monofluoride cation rFP 1.500   1.488 -0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
CH3CHS Thioacetaldehyde rCH 1.098   1.086 -0.012 2 6
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.401 -0.012 1 2
BF3 Borane, trifluoro- rBF 1.307   1.295 -0.012 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.371 -0.012 1 5
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
CH3NO3 Methyl nitrate rCH 1.088   1.077 -0.011 5 6
C4H10O Methyl propyl ether rCH 1.093   1.082 -0.011 5 6
C4H10O Methyl propyl ether rCH 1.099   1.088 -0.011 1 2
BH Boron monohydride rBH 1.232   1.221 -0.011 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.088 -0.011 2 6
C4H10O Ethoxy ethane rCH 1.100   1.089 -0.011 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.071 -0.011 1 4
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.393 -0.011 1 4
P2H4 H2PPH2 rPH 1.417   1.406 -0.011 1 3
C4H6 Cyclobutene rCH 1.094   1.083 -0.011 3 7
C4H8 cyclobutane rCH 1.093   1.083 -0.010 1 5
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.010 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.068 -0.010 5 6
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
HCl+ hydrogen chloride cation rHCl 1.315   1.305 -0.010 1 2
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.085 -0.010 1 2
C4H6 Cyclobutene rCH 1.083   1.073 -0.010 1 5
C2H5N Aziridine rCH 1.083   1.073 -0.010 3 5
C3H4N2 1H-Imidazole rCH 1.079   1.069 -0.009 7 8
MgOH magnesium hydroxide rOH 0.940   0.931 -0.009 1 3
C2H5N Aziridine rCH 1.084   1.075 -0.009 3 6
C3H7SH 1-Propanethiol rCH 1.090   1.081 -0.009 8 10
SiF silicon monofluoride rSiF 1.604   1.595 -0.009 1 2
C4H10O Methyl propyl ether rCH 1.094   1.085 -0.009 13 14
C2H2 Acetylene rCH 1.063   1.054 -0.009 1 3
C5H9N Pentanenitrile rCC 1.478   1.469 -0.009 4 6
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
C6H5OH phenol rCH 1.084   1.075 -0.009 2 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.556 -0.009 3 4
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.789 -0.009 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.081 -0.009 9 11
CH3CH2Cl Ethyl chloride rCH 1.086   1.077 -0.009 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.071 -0.009 5 11
CH3OCHO methyl formate rCH 1.086   1.077 -0.009 1 5
SiH3F monofluorosilane rSiF 1.595   1.586 -0.009 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.074 -0.008 2 8
C6H12 Cyclohexane rCH 1.093   1.085 -0.008 1 13
C5H5N Pyridine rC:C 1.390   1.382 -0.008 3 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.546 -0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.934 -0.008 1 2
BS boron sulfide rBS 1.609   1.601 -0.008 1 2
C4H10O Ethoxy ethane rCH 1.092   1.084 -0.008 4 10
LiO lithium oxide rLiO 1.688   1.680 -0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.081 -0.008 9 10
C6H6 Fulvene rCH 1.078 ±0.005 1.070 -0.008 3 9
SiHCl3 Trichlorosilane rSiH 1.464   1.456 -0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.084 -0.008 3 9
P2H4 H2PPH2 rPH 1.414   1.406 -0.008 1 4
C3H4N2 1H-Imidazole rCN 1.377   1.370 -0.008 3 9
C3H4 cyclopropene rCH 1.088   1.080 -0.008 1 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
SH Mercapto radical rSH 1.341   1.333 -0.007 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.055 -0.007 4 5
C3H7SH 1-Propanethiol rCH 1.092   1.085 -0.007 5 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.517 -0.007 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.267 -0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.267 -0.007 1 2
C4H10O Ethoxy ethane rCH 1.090   1.083 -0.007 4 12
C4H10O Methyl propyl ether rCH 1.091   1.084 -0.007 5 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.767 -0.007 1 2
D2 Deuterium diatomic rDD 0.742   0.734 -0.007 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.129 -0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.007 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
C3H4 cyclopropene rCH 1.072   1.065 -0.007 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.583 -0.007 1 2
CH3CCH propyne rCH 1.060   1.053 -0.007 3 4
BeF Beryllium monofluoride rBeF 1.361   1.354 -0.007 1 2
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.006 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.771 -0.006 1 4
AlH+ aluminum monohydride cation rHAl 1.602   1.595 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
NH2CONH2 Urea rNH 0.998   0.992 -0.006 4 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.425 -0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.074 -0.006 2 6
CCl2 dichloromethylene rCCl 1.711   1.705 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.276 -0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
C3H3NO Oxazole rCO 1.357   1.352 -0.005 1 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.085 -0.005 1 3
MgOH magnesium hydroxide rMgO 1.767   1.762 -0.005 1 2
C3H6 Cyclopropane rCC 1.501   1.496 -0.005 1 2
C4H10O Methyl propyl ether rCC 1.530   1.525 -0.005 5 13
C3H7SH 1-Propanethiol rCC 1.529   1.524 -0.005 7 10
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.080 -0.005 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.088 -0.004 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.075 -0.004 3 9
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.760 -0.004 1 3
CH3CH2OH Ethanol rCH 1.088   1.084 -0.004 1 5
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
SiH+ silicon monohydride cation rHSi 1.504   1.500 -0.004 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.984 -0.004 1 2
SiH3F monofluorosilane rSiH 1.476   1.472 -0.004 1 3
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
C4H6 Cyclobutene rCC 1.517   1.514 -0.003 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.084 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.578 -0.003 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.379 -0.003 1 4
C6H5OH phenol rCH 1.076   1.073 -0.003 3 10
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.077 -0.002 1 9
MgS magnesium sulfide rMgS 2.143   2.140 -0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.652 -0.002 1 2
C4H6O Cyclobutanone rCC 1.527   1.525 -0.002 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
C2 Carbon diatomic rC=C 1.243   1.241 -0.002 1 2
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.562 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.082 -0.002 3 9
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
AsH3 Arsine rHAs 1.511 ±0.000 1.510 -0.001 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.651 -0.001 1 2
CCl2O Phosgene rCCl 1.737   1.735 -0.001 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
SiH Silylidyne rSiH 1.520   1.519 -0.001 1 2
AlS Aluminum sulfide rAlS 2.029   2.028 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.924 -0.000 1 3
GeH germylidene rHGe 1.588   1.588 0.000 1 2
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
CHClCCl2 Trichloroethylene rCCl 1.712   1.713 0.001 2 6
CH3CH2OH Ethanol rCH 1.086   1.087 0.001 2 8
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
C5H8 Spiropentane rCC 1.470   1.471 0.001 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.806 0.002 8 9
ScH Scandium monohydride rHSc 1.775 ±0.000 1.777 0.002 1 2
C4H10O Methyl propyl ether rCH 1.086   1.088 0.002 1 4
C4H4N2 Succinonitrile rCC 1.465   1.467 0.002 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.518 0.002 10 13
BCl boron monochloride rBCl 1.719 ±0.000 1.722 0.003 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.793 0.003 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.023 0.003 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.357 0.004 5 10
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
AlH aluminum monohydride rAlH 1.648   1.652 0.005 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.331 0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.005 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.513 0.006 1 2
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.354 0.006 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
N(CH3)3 Trimethylamine rCH 1.088   1.094 0.006 2 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.472 0.006 2 3
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
C4H4N2 Pyridazine rCH 1.064   1.072 0.008 1 5
C2H Ethynyl radical rCH 1.047   1.055 0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.935 0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.772 0.010 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 5 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.474 0.011 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.764 0.017 1 3
CCl carbon monochloride rCCl 1.649   1.666 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
BeCl beryllium chloride rBeCl 1.797   1.815 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.039 0.019 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.144 0.020 1 5
SCl sulfur monochloride rSCl 1.975   1.995 0.020 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.078 0.020 12 13
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.505 0.021 4 11
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.027 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.199 0.028 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.643 0.031 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.646 0.035 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.113 0.035 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
AlN Aluminum nitride rN#Al 1.786   1.832 0.046 1 2
B2 Boron diatomic rBB 1.590   1.637 0.047 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.550 0.048 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.327 0.062 1 2
AlO Aluminum monoxide rAlO 1.618   1.692 0.074 1 2
CuH Copper monohydride rHCu 1.463   1.570 0.108 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
Li2 Lithium diatomic rLiLi 2.673   2.784 0.111 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.287 0.247 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.389 0.302 1 2
C3H3NO Oxazole rCH 1.075   1.383 0.308 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.602 0.385 2 5
N2O3 Dinitrogen trioxide rN=O 1.202   2.368 1.166 2 4
425 molecules.