National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.138 -0.108 1 2
LiO lithium oxide rLiO 1.688   1.589 -0.099 1 2
F2 Fluorine diatomic rFF 1.412   1.325 -0.087 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.431 -0.085 4 5
CH3ONO Methyl nitrite rNO 1.398   1.320 -0.078 2 6
HNO3 Nitric acid rNO 1.406   1.330 -0.076 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.326 -0.076 1 4
F2O Difluorine monoxide rFO 1.405   1.330 -0.075 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.174 -0.072 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.534 -0.064 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.714 -0.060 1 3
C6H5OCH3 Anisole rCO 1.399   1.343 -0.056 1 7
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
HOBr Hypobromous acid rBrO 1.834   1.781 -0.053 2 3
C5H10 2-Pentene, (E)- rCC 1.576   1.524 -0.052 11 15
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.325 -0.052 5 7
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.555 -0.052 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.671 -0.050 1 2
O2 Oxygen diatomic rO=O 1.208   1.158 -0.050 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.168 -0.049 2 5
HOCl hypochlorous acid rClO 1.691   1.644 -0.047 1 3
FO Oxygen monofluoride rFO 1.354   1.307 -0.047 1 2
PN Phosphorus mononitride rP#N 1.491   1.446 -0.045 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.492 -0.044 1 5
SSO Disulfur monoxide rS=O 1.456   1.413 -0.043 1 2
P2 Phosphorus diatomic rP#P 1.893   1.850 -0.043 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.586 -0.043 1 2
OCSe Carbonyl selenide rC=O 1.159   1.117 -0.042 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.938 -0.042 6 8
BeO beryllium oxide rBe=O 1.331   1.291 -0.040 1 2
C2H2O2 Ethanedial rCH 1.132   1.092 -0.040 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.328 -0.040 1 2
LiOH lithium hydroxide rOH 0.969   0.930 -0.039 1 3
SO Sulfur monoxide rS=O 1.481   1.442 -0.039 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.115 -0.039 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.404 -0.039 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.771 -0.039 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.312 -0.038 1 4
C6H5OCH3 Anisole rCO 1.433   1.395 -0.038 7 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.721 -0.038 1 2
PO Phosphorus monoxide rP=O 1.476   1.438 -0.038 1 2
BN boron nitride rB=N 1.325   1.288 -0.037 1 2
CH2NN diazomethane rN=N 1.139   1.102 -0.037 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.182 -0.037 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.396 -0.036 4 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.334 -0.036 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.166 -0.036 2 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.364 -0.036 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.352 -0.036 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.310 -0.035 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.654 -0.035 1 2
ClCN chlorocyanogen rC#N 1.161   1.126 -0.035 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.295 -0.034 1 7
SSO Disulfur monoxide rS=S 1.884   1.850 -0.034 2 3
HO2 Hydroperoxy radical rOO 1.331   1.297 -0.034 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.512 -0.033 1 4
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
C4H4N2 1,3-Diazine rC:N 1.350   1.317 -0.033 3 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.613 -0.033 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.478 -0.032 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.482 -0.032 3 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.367 -0.031 1 3
N2 Nitrogen diatomic rN#N 1.098   1.067 -0.031 1 2
MgO magnesium oxide rMgO 1.749   1.718 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.152 -0.030 6 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.286 -0.030 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
CH2CO Ketene rC=O 1.162   1.134 -0.028 2 3
NF nitrogen fluoride rNF 1.317   1.289 -0.028 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.076 -0.028 1 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.387 -0.028 3 4
SF Monosulfur monofluoride rSF 1.599   1.572 -0.028 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.447 -0.028 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.318 -0.027 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.160 -0.027 1 3
HNCO Isocyanic acid rC=O 1.164   1.137 -0.027 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.446 -0.026 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.322 -0.026 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.487 -0.026 9 10
C4H10O Methyl propyl ether rCO 1.413   1.387 -0.026 1 9
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
N2O3 Dinitrogen trioxide rN=O 1.142   1.116 -0.026 1 3
CF Fluoromethylidyne rCF 1.276   1.250 -0.026 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.103 -0.026 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.330 -0.025 3 5
BO boron monoxide rB=O 1.205   1.179 -0.025 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.493 -0.025 3 7
CCl2O Phosgene rC=O 1.177   1.152 -0.025 1 2
C4H4N2 Succinonitrile rCC 1.561   1.536 -0.025 1 2
HO2 Hydroperoxy radical rOH 0.971   0.946 -0.025 1 3
CS carbon monosulfide rC#S 1.535   1.510 -0.025 1 2
CH3OCHO methyl formate rCO 1.334   1.310 -0.024 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.388 -0.023 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.554 -0.023 1 5
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.244 -0.023 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.511 -0.023 1 2
C2H2 Acetylene rC#C 1.203   1.180 -0.023 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.144 -0.022 2 3
CH3ONO Methyl nitrite rCH 1.102   1.080 -0.022 1 4
H2CS Thioformaldehyde rC=S 1.611   1.589 -0.022 1 2
CH3OCHO methyl formate rCO 1.437   1.416 -0.021 1 2
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.897 -0.020 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 0.998 -0.020 2 6
CH2NH Methanimine rCH 1.103   1.083 -0.020 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.294 -0.020 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.070 -0.020 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.411 -0.020 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
C5H5N Pyridine rC:C 1.400   1.380 -0.020 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.897 -0.020 1 2
DO Hydroxyl-d rDO 0.970   0.950 -0.020 1 2
OH Hydroxyl radical rOH 0.970   0.950 -0.020 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
CH3ONO Methyl nitrite rCO 1.437   1.418 -0.019 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.452 -0.019 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.454 -0.019 1 3
C4H10O Ethoxy ethane rCO 1.411   1.392 -0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.910 -0.019 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.779 -0.019 1 4
HOBr Hypobromous acid rOH 0.961   0.942 -0.019 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.456 -0.019 1 2
C8H8 cubane rCH 1.097   1.079 -0.018 1 9
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
H2O Water rOH 0.958 ±0.000 0.940 -0.018 1 2
PF phosphorus monofluoride rFP 1.593   1.575 -0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.398 -0.018 1 5
CH3CH2CHO Propanal rCH 1.115   1.097 -0.018 3 10
CH3NO3 Methyl nitrate rCH 1.095   1.077 -0.018 5 8
C4H10O Methyl propyl ether rCH 1.107   1.090 -0.017 10 11
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.320 -0.017 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.405 -0.017 5 14
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
CH2NN diazomethane rC=N 1.300   1.283 -0.017 1 2
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.073 -0.017 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.084 -0.016 5 11
BeS beryllium sulfide rBe=S 1.742   1.725 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.321 -0.016 3 5
C6H5OH phenol rCO 1.364   1.348 -0.016 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.071 -0.016 1 7
NH Imidogen rNH 1.036   1.020 -0.016 1 2
C6H5OH phenol rC:C 1.398   1.382 -0.016 1 2
C3H4O Cyclopropanone rCC 1.575   1.559 -0.016 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.071 -0.016 11 12
BF3 Borane, trifluoro- rBF 1.307   1.292 -0.015 1 2
C4H10O Methyl propyl ether rCO 1.408   1.393 -0.015 9 10
CH3OCHO methyl formate rCH 1.101   1.086 -0.015 3 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.075 -0.015 1 7
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.290 -0.015 2 4
CH2PH H2CPH rCH 1.090 ±0.015 1.075 -0.015 1 4
CH3CH2OH Ethanol rCH 1.098   1.083 -0.015 1 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.581 -0.015 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.762 -0.015 1 4
CH Methylidyne rCH 1.120   1.105 -0.015 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.075 -0.015 1 4
CH3NC methyl isocyanide rCH 1.094   1.080 -0.014 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.516 -0.014 1 3
P2H4 H2PPH2 rPH 1.417   1.403 -0.014 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.083 -0.014 5 6
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
CH3CCH propyne rCH 1.096   1.082 -0.014 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
Cl2 Chlorine diatomic rClCl 1.988   1.974 -0.014 1 2
CCl2 dichloromethylene rCCl 1.711   1.698 -0.014 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.068 -0.014 1 2
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
C3H4N2 1H-Pyrazole rCH 1.083   1.070 -0.013 5 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.123 -0.013 1 2
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
C4H4N2 1,3-Diazine rC:N 1.328   1.315 -0.013 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.077 -0.013 1 2
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
C2H Ethynyl radical rC#C 1.217   1.204 -0.013 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.073 -0.013 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.082 -0.013 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.095 -0.013 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.086 -0.012 2 6
CH3COCH2CH3 2-Butanone rCH 1.091   1.079 -0.012 1 6
BH Boron monohydride rBH 1.232   1.221 -0.012 1 2
CHONH2 formamide rNH 1.001   0.989 -0.012 3 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
PH phosphorus monohydride rPH 1.422   1.411 -0.012 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.542 -0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.532 -0.012 3 4
MgOH magnesium hydroxide rOH 0.940   0.928 -0.012 1 3
SiH3F monofluorosilane rSiF 1.595   1.583 -0.012 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.083 -0.012 4 9
CH3COCH2CH3 2-Butanone rCH 1.096   1.085 -0.011 1 7
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
P2H4 H2PPH2 rPH 1.414   1.403 -0.011 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.453 -0.011 1 2
BS boron sulfide rBS 1.609   1.598 -0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.082 -0.011 4 10
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
AlS Aluminum sulfide rAlS 2.029   2.018 -0.011 1 2
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
SiF silicon monofluoride rSiF 1.604   1.594 -0.011 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.088 -0.011 2 6
C4H10O Methyl propyl ether rCH 1.099   1.088 -0.011 1 2
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.264 -0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.264 -0.011 1 2
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
C3H4O Methylketene rCH 1.083   1.073 -0.010 2 5
C4H10O Ethoxy ethane rCH 1.100   1.090 -0.010 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
C4H6 Cyclobutene rCH 1.094   1.084 -0.010 3 7
C4H8 cyclobutane rCH 1.093   1.083 -0.010 1 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.521 -0.010 3 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.074 -0.010 2 6
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
CH3CH2SH ethanethiol rCH 1.090   1.080 -0.010 2 7
C4H6 Cyclobutene rCH 1.083   1.073 -0.010 1 5
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
C5H8 Cyclopentene rCC 1.518   1.509 -0.009 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.933 -0.009 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.086 -0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.352 -0.009 1 2
C2H5N Aziridine rCH 1.083   1.074 -0.009 3 5
CHONH2 formamide rNH 1.001   0.992 -0.009 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.081 -0.009 8 10
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
CH2NN diazomethane rHC 1.075   1.066 -0.009 1 4
C2H5N Aziridine rCH 1.084   1.075 -0.009 3 6
C4H10O Methyl propyl ether rCH 1.094   1.085 -0.009 13 14
C6H5OH phenol rCH 1.084   1.075 -0.009 2 9
Br2 Bromine diatomic rBrBr 2.281   2.272 -0.009 1 2
CH3OCHO methyl formate rCH 1.086   1.077 -0.009 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.755 -0.009 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.081 -0.009 9 11
PCl5 Phosphorus pentachloride rPCl 2.020   2.011 -0.009 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.078 -0.009 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.071 -0.009 5 11
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.556 -0.009 3 4
C5H9N Pentanenitrile rCC 1.478   1.469 -0.009 4 6
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
C2H2 Acetylene rCH 1.063   1.055 -0.008 1 3
MgS magnesium sulfide rMgS 2.143   2.134 -0.008 1 2
C5H5N Pyridine rC:C 1.390   1.382 -0.008 3 5
C4H4N2 1,3-Diazine rCH 1.082   1.074 -0.008 2 8
C6H12 Cyclohexane rCH 1.093   1.085 -0.008 1 13
C4H10O Ethoxy ethane rCH 1.092   1.084 -0.008 4 10
MgOH magnesium hydroxide rMgO 1.767   1.759 -0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.081 -0.008 9 10
C6H6 Fulvene rCH 1.078 ±0.005 1.071 -0.007 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.085 -0.007 3 9
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.083 -0.007 2 7
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.517 -0.007 1 3
D2 Deuterium diatomic rDD 0.742   0.734 -0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
CCl2O Phosgene rCCl 1.737   1.729 -0.007 2 3
C4H10O Ethoxy ethane rCH 1.090   1.083 -0.007 4 12
C3H7SH 1-Propanethiol rCH 1.092   1.085 -0.007 5 7
HD Deuterium hydride rDH 0.741   0.734 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.007 1 2
C4H10O Methyl propyl ether rCH 1.091   1.084 -0.007 5 8
H2Se Hydrogen selenide rHSe 1.460   1.453 -0.007 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.056 -0.007 4 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.084 -0.007 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
C3H4 cyclopropene rCH 1.072   1.066 -0.006 2 4
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
C2H3 vinyl rCH 1.085   1.079 -0.006 2 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
SiH Silylidyne rSiH 1.520   1.514 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 3 12
CH3CCH propyne rCH 1.060   1.054 -0.006 3 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
NH2CONH2 Urea rNH 0.998   0.992 -0.006 4 8
MgF Magnesium monofluoride rMgF 1.750   1.744 -0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.074 -0.006 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.085 -0.005 1 3
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.649 -0.005 1 2
C3H6 Cyclopropane rCC 1.501   1.496 -0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.080 -0.005 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
C4H10O Methyl propyl ether rCC 1.530   1.525 -0.005 5 13
C3H8O2 Methane, dimethoxy- rCO 1.382   1.377 -0.005 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.708 -0.004 2 6
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.089 -0.004 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C4H4N2 1,3-Diazine rCH 1.079   1.075 -0.004 3 9
CH3CH2OH Ethanol rCH 1.088   1.084 -0.004 1 5
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
SiN Silicon nitride rSiN 1.575   1.571 -0.004 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.922 -0.004 1 2
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.548 -0.003 3 6
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.716 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.801 -0.003 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.084 -0.003 1 2
C2 Carbon diatomic rC=C 1.243   1.240 -0.002 1 2
C6H5OH phenol rCH 1.076   1.074 -0.002 3 10
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.077 -0.002 1 9
C4H6O Cyclobutanone rCC 1.527   1.525 -0.002 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.788 -0.002 1 3
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
LiOH lithium hydroxide rLiO 1.582   1.580 -0.002 1 2
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.341 -0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.083 -0.001 3 9
CHBr3 bromoform rCBr 1.924 ±0.005 1.923 -0.001 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.001 1 2
C3H4O Methylketene rCH 1.083   1.082 -0.001 3 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.719 -0.001 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 -0.000 1 4
AlH aluminum monohydride rAlH 1.648   1.648 0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
CH3CH2OH Ethanol rCH 1.086   1.087 0.001 2 8
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
C5H8 Spiropentane rCC 1.470   1.472 0.002 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
C4H10O Methyl propyl ether rCH 1.086   1.088 0.002 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.355 0.002 5 10
C4H4N2 Succinonitrile rCC 1.465   1.468 0.003 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.519 0.003 10 13
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
CH3COCH2CH3 2-Butanone rCC 1.512   1.516 0.004 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.353 0.005 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.005 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.513 0.006 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
N(CH3)3 Trimethylamine rCH 1.088   1.095 0.007 2 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.473 0.007 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
CCl carbon monochloride rCCl 1.649   1.657 0.008 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
C4H4N2 Pyridazine rCH 1.064   1.072 0.008 1 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
SCl sulfur monochloride rSCl 1.975   1.984 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
C2H Ethynyl radical rCH 1.047   1.056 0.009 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.030 0.010 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.757 0.010 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.134 0.010 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.474 0.011 2 3
BeCl beryllium monochloride rBeCl 1.797   1.808 0.011 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
PCl phosphorus chloride rPCl 2.018   2.030 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
PS phosphorus sulfide rP=S 1.900   1.913 0.013 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.035 0.014 1 2
MgCl magnesium monochloride rMgCl 2.199   2.213 0.014 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.727 0.018 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.079 0.021 12 13
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.026 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.389 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.029 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.207 0.036 1 2
AlN Aluminum nitride rN#Al 1.786   1.824 0.038 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.543 0.041 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.539 0.042 1 2
B2 Boron diatomic rBB 1.590   1.636 0.046 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.308 0.065 1 2
AlO Aluminum monoxide rAlO 1.618   1.686 0.068 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.746 0.079 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.826 0.081 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.913 0.092 1 2
Li2 Lithium diatomic rLiLi 2.673   2.785 0.112 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.177 0.126 1 2
415 molecules.