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Release 22May 2022
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
C4H10O Methyl propyl ether rCC 1.530   1.085 -0.445 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.962 -0.116 1 2
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
CH3NO3 Methyl nitrate rNO 1.402   1.326 -0.076 1 4
HNO3 Nitric acid rNO 1.406   1.330 -0.076 1 2
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
C5H6 Propellane rCC 1.596 ±0.005 1.541 -0.055 2 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.644 -0.054 1 3
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
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.555 -0.052 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.373 -0.051 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
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.282 -0.047 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.592 -0.047 1 2
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
P2 Phosphorus diatomic rP#P 1.893   1.850 -0.043 1 2
SSO Disulfur monoxide rS=O 1.456   1.413 -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
NO+ nitric oxide cation rN=O 1.066   1.026 -0.040 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.328 -0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.442 -0.039 1 2
LiOH lithium hydroxide rOH 0.969   0.930 -0.039 1 3
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
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.425 -0.037 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.615 -0.037 1 2
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
HF+ hydrogen fluoride cation rHF 1.014   0.978 -0.036 1 2
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 ±0.003 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
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
Cl2+ chlorine diatomic cation rClCl 1.892   1.858 -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
N3 azide radical rNN 1.181   1.150 -0.031 1 2
GeO Germanium monoxide rOGe 1.625   1.593 -0.031 1 2
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
HOCl hypochlorous acid rOH 0.973 ±0.002 0.943 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.152 -0.030 6 7
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.223 -0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.286 -0.030 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.086 -0.029 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.292 -0.029 1 2
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
C4H8O2 Ethyl acetate rCH 1.105   1.078 -0.027 1 7
CH3COCl Acetyl Chloride rC=O 1.187   1.160 -0.027 1 3
HS+ sulfur monohydride cation rSH 1.374   1.348 -0.027 1 2
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
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.183 -0.026 1 6
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
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
C4H8O2 Ethyl acetate rCO 1.345   1.319 -0.026 2 3
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
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.529 -0.024 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
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.653 -0.023 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.730 -0.023 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.244 -0.023 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.554 -0.023 1 5
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
C5H6 Propellane rCC 1.525 ±0.002 1.503 -0.022 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.270 -0.022 1 2
H2CS Thioformaldehyde rC=S 1.611   1.589 -0.022 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.308 -0.021 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
HNCNH diiminomethane rC=N 1.224 ±0.001 1.203 -0.021 1 2
PF2 Phosphorus difluoride rPF 1.579   1.559 -0.021 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.330 -0.020 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.183 -0.020 2 4
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
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.308 -0.020 1 3
C2H3Cl 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 rSeH 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
As4 Arsenic tetramer rAsAs 2.435   2.416 -0.019 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.239 -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
HeH+ Helium hydride cation rHHe 0.790   0.771 -0.019 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.516 -0.018 1 2
C8H8 cubane rCH 1.097   1.079 -0.018 1 9
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.139 -0.018 1 2
H2O Water rOH 0.958 ±0.000 0.940 -0.018 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.507 -0.018 1 3
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
CH3NO3 Methyl nitrate rCH 1.095   1.077 -0.018 5 8
CH3CH2CHO Propanal rCH 1.115   1.098 -0.017 3 10
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
CH2NN diazomethane rC=N 1.300   1.283 -0.017 1 2
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
CH3CHO Acetaldehyde rCH 1.114   1.097 -0.017 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.073 -0.017 1 3
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
CH3OCHO methyl formate rCH 1.101   1.086 -0.015 3 8
H2CSe Selenoformaldehyde rHC 1.090   1.075 -0.015 1 3
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
CH2PH Phosphaethene 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
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
CH Methylidyne rCH 1.120   1.105 -0.014 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.516 -0.014 1 3
P2H4 Diphosphine 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
HCl+ hydrogen chloride cation rHCl 1.315   1.301 -0.014 1 2
CH3CCH propyne rCH 1.096   1.082 -0.014 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.077 -0.014 1 2
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
C3H4N2 1H-Pyrazole rCH 1.083   1.070 -0.013 5 6
CH2CO Ketene rCH 1.083   1.069 -0.013 1 4
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
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
CH3CH2CHO Propanal rCH 1.096   1.083 -0.013 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.082 -0.013 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.072 -0.013 1 2
PH phosphorus monohydride rPH 1.422   1.410 -0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.079 -0.012 2 5
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.843 -0.012 1 2
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
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
CH3COCH2CH3 2-Butanone rCH 1.095   1.083 -0.012 4 9
CH3COCH2CH3 2-Butanone rCH 1.096   1.085 -0.011 1 7
P2H4 Diphosphine rPH 1.414   1.403 -0.011 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.453 -0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.583 -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
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
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.264 -0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.082 -0.011 4 8
DS Mercapto-d rSD 1.341   1.330 -0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.071 -0.010 2 5
C3H4O Methylketene rCH 1.083   1.073 -0.010 2 5
C4H10O Ethoxy ethane rCH 1.100   1.090 -0.010 2 6
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.264 -0.010 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.084 -0.010 4 10
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
HS- mercapto anion rSH 1.343   1.333 -0.010 1 2
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
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
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
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.581 -0.009 1 2
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
CH2NN diazomethane rCH 1.075   1.066 -0.009 1 4
C2H5N Aziridine rCH 1.084   1.075 -0.009 3 6
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 ±0.001 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
C2H2 Acetylene rCH 1.063   1.055 -0.009 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.080 -0.009 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
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
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.084 -0.008 1 3
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
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.724 -0.007 1 2
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.083 -0.007 2 7
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
SiH3Cl chlorosilane rSiH 1.475   1.468 -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
C2H2+ acetylene cation rCH 1.077 ±0.005 1.070 -0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.085 -0.007 3 6
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
C2H3Cl 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
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.007 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
C2H3 vinyl rCH 1.085   1.079 -0.006 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.514 -0.006 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CaO Calcium monoxide rOCa 1.822   1.816 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
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
GeF Germanium monofluoride rFGe 1.745   1.739 -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
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.085 -0.005 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.075 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.082 -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
C3H8O2 Methane, dimethoxy- rCO 1.382   1.377 -0.005 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.079 -0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.708 -0.004 2 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.650 -0.004 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
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
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.054 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.084 -0.004 4 6
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
C4H8O2 Ethyl acetate rCC 1.515   1.511 -0.004 5 6
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
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.763 -0.004 1 4
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
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
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.645 -0.002 1 2
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
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
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
SiH2F2 difluorosilane rSiH 1.462   1.460 -0.002 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.734 -0.002 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.054 -0.002 6 7
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.774 0.000 1 2
GeH germylidene rGeH 1.588   1.588 0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
CH3CH2OH Ethanol rCH 1.086   1.087 0.001 2 8
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
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 rBeH 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
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
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 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
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
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
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.282 0.010 1 2
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
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.013 1 3
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 2.077 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.083 0.016 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.730 0.016 1 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
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.634 0.023 1 2
BrO Bromine monoxide rOBr 1.718   1.741 0.023 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.187 0.023 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.026 1 3
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
AlBr Aluminum monobromide rAlBr 2.295   2.327 0.032 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
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.397 0.045 1 2
B2 Boron diatomic rBB 1.590   1.636 0.046 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.348 0.047 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.582 0.052 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.511 0.063 5 6
KH Potassium hydride rKH 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
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.675 0.082 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
C4H10O Methyl propyl ether rCH 1.099   1.387 0.288 1 2
478 molecules.