National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.635 -0.169 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.636 -0.168 8 9
B2 Boron diatomic rBB 1.590   1.439 -0.151 1 2
SiC silicon monocarbide rCSi 1.722   1.630 -0.092 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.089 1 2
Si2 Silicon diatomic rSiSi 2.246   2.158 -0.088 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.115 -0.065 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.402 -0.065 1 2
SiN Silicon nitride rSiN 1.575   1.515 -0.060 1 2
C2H Ethynyl radical rC#C 1.217   1.159 -0.058 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.059 -0.056 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
BH Boron monohydride rBH 1.232   1.183 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.513 -0.047 3 5
CN Cyano radical rC#N 1.172   1.126 -0.046 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.412 -0.045 2 5
CH3NO3 Methyl nitrate rNO 1.402   1.361 -0.041 1 4
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.085 -0.041 3 7
CH3ONO Methyl nitrite rNO 1.398   1.358 -0.040 2 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.556 -0.040 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.497 -0.039 1 5
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
NH2F monofluoroamine rNF 1.433   1.395 -0.038 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C6H5OCH3 Anisole rCO 1.399   1.364 -0.035 1 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.488 -0.028 4 5
C4H10O Ethoxy ethane rCH 1.092   1.064 -0.028 4 10
HClO4 perchloric acid rOCl 1.641 ±0.002 1.614 -0.027 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
C7H16 heptane rCH 1.121 ±0.007 1.095 -0.026 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
PO- phosphorus monoxide anion rOP 1.540   1.515 -0.025 1 2
C4H4N2 Succinonitrile rCC 1.561   1.536 -0.025 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.086 -0.025 3 4
CH2NN diazomethane rCH 1.075   1.051 -0.024 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.489 -0.024 1 8
C4H10O Ethoxy ethane rCH 1.090   1.067 -0.023 4 12
BH+ boron monohydride cation rBH 1.215   1.192 -0.023 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.491 -0.023 3 9
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.023 1 5
FO Oxygen monofluoride rFO 1.354   1.332 -0.022 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.529 -0.022 9 12
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.451 -0.022 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.509 -0.022 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
I2 Iodine diatomic rII 2.665   2.644 -0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.308 -0.021 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 1.971 -0.021 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.575 -0.021 2 5
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.411 -0.021 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.089 -0.020 2 8
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.300 -0.020 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.116 -0.020 1 2
LiO lithium oxide rLiO 1.688   1.668 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
HO2 Hydroperoxy radical rOO 1.331   1.311 -0.020 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.456 -0.019 3 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.515 -0.019 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.085 -0.019 1 7
D2 Deuterium diatomic rDD 0.742   0.723 -0.019 1 2
HD Deuterium hydride rDH 0.741   0.723 -0.019 1 2
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.511 -0.019 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.613 -0.019 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.590 -0.019 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.495 -0.018 9 10
HS+ sulfur monohydride cation rSH 1.374   1.356 -0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.139 -0.018 1 2
F2O Difluorine monoxide rFO 1.405   1.387 -0.018 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.638 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.634 -0.017 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.418 -0.017 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.398 -0.017 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.683 -0.017 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
NSe Nitrogen monoselenide rN=Se 1.652   1.635 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
C3H6O Propylene oxide rCC 1.513   1.497 -0.016 2 6
C6H5OCH3 Anisole rCO 1.433   1.417 -0.016 7 8
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.276 -0.016 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.103 -0.016 1 3
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.510 -0.015 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.142 -0.015 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.482 -0.015 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.455 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
CuH Copper monohydride rCuH 1.463   1.448 -0.014 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.307 -0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.928 -0.014 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.356 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.421 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.495 -0.013 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
C5H8 Cyclopentene rCC 1.518   1.505 -0.013 2 4
CH3COCH2CH3 2-Butanone rCC 1.531   1.518 -0.013 3 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.683 -0.013 1 2
F2 Fluorine diatomic rFF 1.412   1.399 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.420 -0.012 4 6
HOI Hypoiodous acid rOI 1.994 ±0.000 1.982 -0.012 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.338 -0.012 3 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.532 -0.012 3 4
CH3NO3 Methyl nitrate rCH 1.095   1.083 -0.012 5 8
AlH+ aluminum monohydride cation rAlH 1.602   1.590 -0.012 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.403 -0.012 3 4
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.763 -0.011 1 3
C2H3Cl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
C2H2O2 Ethanedial rCC 1.526   1.515 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
N3 azide radical rNN 1.181   1.170 -0.011 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.779 -0.011 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
BrO Bromine monoxide rOBr 1.718   1.707 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.334 -0.010 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.924 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.335 -0.010 1 2
C5H5N Pyridine rC:C 1.400   1.390 -0.010 2 5
HClO4 perchloric acid rOH 0.980   0.970 -0.010 3 6
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.077 -0.010 11 12
CH3CH2CH2CH3 Butane rCC 1.531   1.521 -0.010 1 2
P2H4 Diphosphine rPH 1.417   1.407 -0.010 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.638 -0.009 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.520 -0.009 7 10
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.405 -0.009 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.915 -0.009 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.916 -0.009 1 4
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
GeH germylidene rGeH 1.588   1.579 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.341 -0.009 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.091 -0.009 3 6
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
CH3NC methyl isocyanide rCH 1.094   1.085 -0.009 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.072 -0.008 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.062 -0.008 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.769 -0.008 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.440 -0.008 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.021 -0.008 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.689 -0.008 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.456 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
OH Hydroxyl radical rOH 0.970   0.962 -0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.506 -0.008 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.008 1 4
CH3ONO Methyl nitrite rCH 1.090   1.082 -0.008 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
NF nitrogen fluoride rNF 1.317   1.309 -0.008 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.080 -0.007 1 7
C6H12 Cyclohexane rCH 1.101   1.094 -0.007 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
P2H4 Diphosphine rPH 1.414   1.407 -0.007 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.768 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.007 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
Br2 Bromine diatomic rBrBr 2.281   2.274 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
CH3COCH2CH3 2-Butanone rCH 1.095   1.088 -0.007 4 9
C4H8O2 Ethyl acetate rCC 1.515   1.508 -0.007 5 6
CH3OCHO methyl formate rCO 1.437   1.430 -0.007 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
CCl2 dichloromethylene rCCl 1.711   1.704 -0.007 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.497 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.085 -0.007 1 3
CH Methylidyne rCH 1.120   1.113 -0.007 1 2
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.090 -0.006 1 7
CHClCCl2 Trichloroethylene rCCl 1.720   1.714 -0.006 2 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.747 -0.006 1 2
PH phosphorus monohydride rPH 1.422   1.416 -0.006 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.505 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.087 -0.006 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
NH Imidogen rNH 1.036   1.030 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
HS Mercapto radical rSH 1.341   1.335 -0.006 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.437 -0.006 1 2
HS- mercapto anion rSH 1.343   1.338 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.074 -0.006 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.082 -0.006 5 6
C4H8 cyclobutane rCH 1.093   1.088 -0.006 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.474 -0.006 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.085 -0.006 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.086 -0.006 4 11
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
DS Mercapto-d rSD 1.341   1.335 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.270 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.427 -0.005 8 10
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
C3H6 Cyclopropane rCH 1.083   1.078 -0.005 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -0.005 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.270 -0.005 1 2
C4H6 Cyclobutene rCC 1.517   1.512 -0.005 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
C5H8 Ethenylcyclopropane rCC 1.475   1.471 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
MgO magnesium oxide rMgO 1.749   1.745 -0.004 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.132 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.365 -0.004 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.096 -0.004 3 8
TeO Tellurium monoxide rO=Te 1.825   1.821 -0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.095 -0.004 1 6
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
C3H4O Methylketene rCH 1.083   1.079 -0.004 2 5
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.763 -0.004 1 4
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.760 -0.003 1 3
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.473 -0.003 5 6
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.527 -0.003 1 2
DO Hydroxyl-d rDO 0.970   0.967 -0.003 1 2
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
IF Iodine monofluoride rFI 1.910   1.907 -0.003 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.017 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
MgH magnesium monohydride rMgH 1.730   1.727 -0.003 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.583 -0.003 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.088 -0.002 2 7
C4H6O Cyclobutanone rCC 1.556   1.554 -0.002 3 5
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
C2H5I Ethyl iodide rHC 1.093   1.091 -0.002 2 6
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
HNO3 Nitric acid rNO 1.406   1.404 -0.002 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.355 -0.002 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
CH3I methyl iodide rCH 1.084 ±0.003 1.082 -0.002 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.458 -0.002 1 2
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.930 -0.002 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.052 -0.002 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.718 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.264 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.536 -0.001 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.504 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
HOI Hypoiodous acid rOH 0.967 ±0.008 0.966 -0.001 1 3
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.545 -0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.001 2 7
C6H5OH phenol rCH 1.084   1.083 -0.001 2 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 -0.001 5 8
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.055 -0.001 6 7
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.874 -0.001 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.694 -0.001 1 3
CS carbon monosulfide rC#S 1.535   1.534 -0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 0.000 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.082 0.000 2 8
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.516 0.000 10 13
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.510 0.000 2 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 0.000 3 12
CH3OCHO methyl formate rCO 1.334   1.334 0.000 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.759 0.000 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 0.000 2 6
C4H10O Ethoxy ethane rCC 1.517   1.517 0.000 2 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.551 0.000 3 6
C6H6 Fulvene rCC 1.470 ±0.004 1.470 0.000 1 3
BS boron sulfide rBS 1.609   1.609 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 0.000 1 5
C2H3Cl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.001 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.467 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.089 0.001 4 6
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.597 0.001 1 3
SF Monosulfur monofluoride rSF 1.599   1.600 0.001 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.722 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.653 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.338 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.678 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.090 0.001 4 10
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.089 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.392 0.002 3 5
CuF Copper monofluoride rCuF 1.745 ±0.000 1.747 0.002 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.002 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.355 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.648 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.517 0.002 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.003 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.015 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
C4H8O2 1,3-Dioxane rCO 1.393   1.396 0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.127 0.003 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.419 0.003 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.167 0.003 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.175 0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.082 0.003 3 9
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.542 0.003 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.089 0.003 1 4
P2 Phosphorus diatomic rP#P 1.893   1.897 0.003 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.101 0.004 5 6
CH3COCH2CH3 2-Butanone rCC 1.512   1.516 0.004 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
BO boron monoxide rB=O 1.205   1.208 0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.341 0.004 3 5
PF phosphorus monofluoride rFP 1.593   1.597 0.004 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.055 0.004 1 2
HNCO Isocyanic acid rC=O 1.164   1.168 0.004 3 4
IO Iodine monoxide rIO 1.868 ±0.004 1.872 0.004 1 2
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.331 0.004 1 2
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.581 0.004 1 5
C3H4O Methylketene rCH 1.083   1.088 0.005 3 6
CCl carbon monochloride rCCl 1.649   1.654 0.005 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.741 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.095 0.005 9 11
C6H5OH phenol rCO 1.364   1.369 0.005 1 7
N2O3 Dinitrogen trioxide rN=O 1.202   1.207 0.005 2 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.005 1 4
C6H5OH phenol rCH 1.076   1.081 0.005 3 10
ClCN chlorocyanogen rC#N 1.161   1.166 0.005 2 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.067 0.005 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.006 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.351 0.006 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.095 0.006 9 10
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.671 0.006 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.274 0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.064 0.006 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.551 0.006 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.898 0.006 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.496 0.006 8 14
PO Phosphorus monoxide rP=O 1.476   1.482 0.006 1 2
SiF silicon monofluoride rSiF 1.604   1.611 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.102 0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.188 0.006 6 7
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.429 0.007 5 14
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.769 0.007 1 3
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.646 0.007 1 2
PF2 Phosphorus difluoride rPF 1.579   1.586 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
CH3CH2OH Ethanol rCH 1.086   1.093 0.007 2 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.086 0.007 1 9
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
MgOH magnesium hydroxide rOH 0.940   0.947 0.007 1 3
CCl2O Phosgene rCCl 1.737   1.744 0.007 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.096 0.008 2 7
SiH3F monofluorosilane rSiF 1.595   1.602 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.174 0.008 2 3
GeF Germanium monofluoride rFGe 1.745   1.753 0.008 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.421 0.008 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.542 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.415 0.008 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.076 0.009 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.337 0.009 2 6
C2H2 Acetylene rC#C 1.203   1.211 0.009 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.518 0.009 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.009 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.151 0.009 1 3
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.984 0.010 1 2
SCl sulfur monochloride rSCl 1.975   1.985 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.746 0.010 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.945 0.010 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.741 0.010 1 2
MgS magnesium sulfide rMgS 2.143   2.153 0.010 1 2
SSO Disulfur monoxide rS=S 1.884   1.895 0.010 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.415 0.011 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.342 0.011 1 2
SO Sulfur monoxide rS=O 1.481   1.492 0.011 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.047 0.011 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.011 1 2
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.442 0.011 1 2
PCl phosphorus chloride rPCl 2.018   2.029 0.011 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.024 0.012 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.221 0.012 1 6
MgOH magnesium hydroxide rMgO 1.767   1.779 0.012 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.810 0.012 1 4
MgF Magnesium monofluoride rMgF 1.750   1.762 0.012 1 2
C4H4N2 Pyridazine rCH 1.064   1.077 0.013 1 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
C3H5 Allyl radical rCH 1.069   1.082 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.761 0.014 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.034 0.014 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.669 0.014 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.728 0.015 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.499 0.015 4 11
BeF Beryllium monofluoride rBeF 1.361   1.376 0.015 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.081 0.015 1 4
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.176 0.015 2 3
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.310 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.623 0.016 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.742 0.017 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.706 0.017 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.400 0.018 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
Cu2 Copper diatomic rCuCu 2.220   2.238 0.018 1 2
GeO Germanium monoxide rOGe 1.625   1.644 0.019 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.946 0.020 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.020 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.412 0.020 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.421 0.021 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.374 0.021 5 10
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.909 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
BeCl beryllium monochloride rBeCl 1.797   1.822 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.025 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.025 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
AlN Aluminum nitride rN#Al 1.786   1.812 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
AlC Aluminum carbide rC=Al 1.955   1.981 0.026 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.733 0.027 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.741 0.027 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
As2 Arsenic diatomic rAs#As 2.103   2.130 0.028 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.033 0.030 1 2
PN Phosphorus mononitride rP#N 1.491   1.522 0.031 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.392 0.031 1 2
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
CH2NN diazomethane rN=N 1.139   1.170 0.031 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.031 1 2
PS phosphorus sulfide rP=S 1.900   1.931 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.534 0.032 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.962 0.032 2 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.857 0.032 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.457 0.033 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.644 0.033 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.707 0.034 1 2
AlO Aluminum monoxide rAlO 1.618   1.657 0.039 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.650 0.047 1 3
CaCl calcium monochloride rClCa 2.437   2.486 0.050 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.036 0.050 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.353 0.052 1 2
C4H10O Ethoxy ethane rCO 1.411   1.464 0.053 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.493 0.053 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.657 0.059 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.508 0.060 5 6
KH Potassium hydride rKH 2.243 ±0.001 2.317 0.075 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.670 0.077 1 2
NO+ nitric oxide cation rN=O 1.066   1.152 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.990 0.101 1 2
CaO Calcium monoxide rOCa 1.822   1.934 0.111 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.288 0.116 1 2
O2+ diatomic oxygen cation rOO 1.116   1.244 0.127 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.133 0.157 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.979 0.158 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.825 0.158 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.835 0.179 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.921 0.210 1 5
CP Carbon monophosphide rC#P 1.562   1.775 0.213 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.278 0.238 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
C4H10O Methyl propyl ether rCH 1.099   1.410 0.311 1 2
593 molecules.