return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at G3B3

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
KF Potassium Fluoride rKF 2.171 ±0.000 2.106 -0.066 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.405 -0.062 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.017 -0.060 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.910 -0.057 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.520 -0.040 3 5
C6H5OCH3 Anisole rCO 1.399   1.363 -0.036 1 7
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.092 -0.034 3 7
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.942 -0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.894 -0.032 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.539 -0.022 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
C6H5OCH3 Anisole rCO 1.433   1.414 -0.019 7 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
LiO lithium oxide rLiO 1.688   1.671 -0.017 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.579 -0.017 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.547 -0.017 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.498 -0.016 1 8
C3H8O2 Methane, dimethoxy- rCO 1.432   1.417 -0.015 4 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.498 -0.015 9 10
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.482 -0.015 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.287 -0.015 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.540 -0.011 9 12
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.507 -0.011 3 7
C3H8O2 1,3-Propanediol rOH 0.980   0.969 -0.011 6 8
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
CaH Calcium monohydride rCaH 2.003 ±0.000 1.992 -0.011 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.359 -0.011 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
F2 Fluorine diatomic rFF 1.412   1.403 -0.009 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.406 -0.009 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
CH4 Methane rCH 1.087 ±0.001 1.079 -0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
C10H8 Azulene rC:C 1.414   1.407 -0.007 7 9
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
NaLi lithium sodium rLiNa 2.889   2.882 -0.007 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.338 -0.007 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
C3H6O Propylene oxide rCC 1.513   1.508 -0.005 2 6
MgO magnesium oxide rMgO 1.749   1.744 -0.005 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
CH2NN diazomethane rC=N 1.300   1.295 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.004 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.115 -0.004 1 3
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
HS+ sulfur monohydride cation rSH 1.374   1.371 -0.003 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.429 -0.003 8 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.089 -0.002 3 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.529 -0.002 3 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.090 -0.002 2 7
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
CaCl calcium monochloride rClCa 2.437   2.435 -0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
HClO4 perchloric acid rOH 0.980   0.978 -0.002 3 6
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.097 0.000 5 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.095 0.000 4 9
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.209 0.000 1 6
BeO beryllium oxide rBe=O 1.331   1.331 0.000 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.358 0.000 1 2
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.001 1 2
C6H5OH phenol rC:C 1.398   1.399 0.001 1 2
HO2 Hydroperoxy radical rOO 1.331   1.331 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 4 10
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
C3H3NO Oxazole rCO 1.370 ±0.002 1.371 0.001 1 5
CH3COCH2CH3 2-Butanone rCH 1.091   1.092 0.001 1 6
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.001 2 9
CH3COCH2CH3 2-Butanone rCH 1.096   1.097 0.001 1 7
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.531 0.002 7 10
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
CH2NN diazomethane rN=N 1.139   1.141 0.002 2 3
SiC silicon monocarbide rCSi 1.722   1.724 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.738 0.002 1 2
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
SiN Silicon nitride rSiN 1.575   1.578 0.002 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.084 0.002 2 5
C3H8 Propane rCH 1.096   1.099 0.003 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.976 0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.156 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
N3 azide radical rNN 1.181   1.184 0.003 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
C3H4O Methylketene rCH 1.083   1.086 0.003 2 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.474 0.003 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
C4H10O Ethoxy ethane rCH 1.092   1.096 0.004 4 10
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.512 0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
F2O Difluorine monoxide rFO 1.405   1.409 0.004 1 2
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.480 0.004 5 6
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.176 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C10H8 Azulene rCH 1.080   1.084 0.005 9 17
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.078 0.005 5 8
C4H10O Ethoxy ethane rCH 1.090   1.095 0.005 4 12
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.519 0.005 1 4
O2+ diatomic oxygen cation rOO 1.116   1.121 0.005 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.892 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.095 0.005 9 11
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 2 6
C6H5OH phenol rCO 1.364   1.369 0.005 1 7
C4H10O Ethoxy ethane rCO 1.411   1.416 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.412 0.005 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.342 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.005 4 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.552 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.759 0.006 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.470 0.006 1 2
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.095 0.006 9 10
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.481 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.096 0.007 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.007 1 2
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.100 0.007 3 12
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.250 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.560 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
P2H4 Diphosphine rPH 1.417   1.425 0.008 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
C10H8 Azulene rCH 1.083   1.090 0.008 5 15
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.094 0.008 1 5
C4H8O2 Ethyl acetate rCO 1.345   1.353 0.008 2 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.649 0.008 1 3
C10H8 Azulene rCH 1.081   1.090 0.008 1 11
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
SiH3F monofluorosilane rSiH 1.476   1.485 0.009 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.675 0.009 1 2
P2H4 Diphosphine rPH 1.414   1.423 0.009 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.353 0.009 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.087 0.009 3 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
C4H4N2 1,3-Diazine rC:N 1.328   1.338 0.010 2 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.603 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.010 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.785 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.703 0.011 1 2
HNCO Isocyanic acid rC=O 1.164   1.174 0.011 3 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.067 0.011 6 7
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
C3H4O Methylketene rCH 1.083   1.094 0.011 3 6
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
CH3CH2O Ethoxy radical rCH 1.086   1.097 0.011 1 4
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.097 0.011 3 5
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.486 0.011 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.484 0.011 1 3
BH Boron monohydride rBH 1.232   1.244 0.011 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.528 0.012 10 13
NH Imidogen rNH 1.036   1.048 0.012 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.522 0.012 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.664 0.012 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.140 0.012 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.092 0.012 1 9
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.547 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
HO2 Hydroperoxy radical rOH 0.971   0.983 0.012 1 3
BS boron sulfide rBS 1.609   1.622 0.013 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.373 0.013 1 2
CS carbon monosulfide rC#S 1.535   1.548 0.013 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.470 0.013 2 5
CH Methylidyne rCH 1.120   1.133 0.013 1 2
OH Hydroxyl radical rOH 0.970   0.983 0.013 1 2
DO Hydroxyl-d rDO 0.970   0.983 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.342 0.014 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.504 0.014 8 14
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
GeO Germanium monoxide rOGe 1.625   1.639 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.407 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
CH3NO3 Methyl nitrate rNO 1.402   1.416 0.014 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
DS Mercapto-d rSD 1.341   1.355 0.014 1 2
PH phosphorus monohydride rPH 1.422   1.437 0.015 1 2
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.015 1 2
HS Mercapto radical rSH 1.341   1.356 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.015 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.727 0.016 1 5
C10H8 Azulene rC:C 1.484   1.500 0.016 7 8
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.518 0.016 1 2
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.669 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.814 0.017 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.729 0.017 2 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.664 0.017 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.529 0.017 2 3
SiH2F2 difluorosilane rSiH 1.462   1.479 0.017 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.748 0.017 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.479 0.017 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.839 0.018 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.432 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.106 0.018 2 7
C3H8O2 Methane, dimethoxy- rCO 1.382   1.400 0.018 1 4
GeF Germanium monofluoride rFGe 1.745   1.763 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.019 1 2
SF Monosulfur monofluoride rSF 1.599   1.618 0.019 1 2
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.467 0.019 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.523 0.019 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.034 0.019 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.626 0.019 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.440 0.019 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.605 0.019 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.019 1 2
MgS magnesium sulfide rMgS 2.143   2.162 0.020 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.824 0.020 8 9
HCCl Chloromethylene rCCl 1.696 ±0.003 1.716 0.020 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.597 0.020 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
OH- hydroxide anion rOH 0.964   0.985 0.021 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.279 0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.896 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
H2Se Hydrogen selenide rSeH 1.460   1.482 0.022 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
AsH3 Arsine rAsH 1.511 ±0.000 1.533 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.742 0.022 2 5
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.435 0.023 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.619 0.023 1 3
C2H Ethynyl radical rCH 1.047   1.070 0.023 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.797 0.023 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.620 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.531 0.024 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.791 0.024 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
PO2 Phosphorus dioxide rP=O 1.467   1.491 0.025 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.744 0.025 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.579 0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
MgH magnesium monohydride rMgH 1.730   1.755 0.025 1 2
AlH aluminum monohydride rAlH 1.648   1.673 0.025 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.789 0.025 1 3
PF phosphorus monofluoride rFP 1.593   1.618 0.026 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.673 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.740 0.027 1 4
As4 Arsenic tetramer rAsAs 2.435   2.463 0.028 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.198 0.028 1 2
HOBr Hypobromous acid rBrO 1.834   1.862 0.028 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.061 0.028 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.833 0.029 5 8
GeH germylidene rGeH 1.588   1.617 0.029 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.669 0.029 1 2
PF2 Phosphorus difluoride rPF 1.579   1.609 0.030 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.544 0.030 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.728 0.030 1 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.736 0.030 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.961 0.031 2 3
SSO Disulfur monoxide rS=O 1.456   1.487 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.031 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.019 0.031 1 2
SiF silicon monofluoride rSiF 1.604   1.636 0.031 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.790 0.032 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.810 0.033 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.572 0.033 1 5
C5H8O Cyclopentanone rCC 1.504   1.537 0.033 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.975 0.033 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.092 0.034 12 13
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.048 0.035 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.960 0.035 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.048 0.036 1 2
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.835 0.037 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.167 0.037 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.971 0.037 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.650 0.038 1 3
S2 Sulfur diatomic rS=S 1.889   1.928 0.038 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.442 0.038 1 4
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.963 0.039 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.134 0.039 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.196 0.039 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
SSO Disulfur monoxide rS=S 1.884   1.924 0.039 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.040 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
PCl phosphorus chloride rPCl 2.018   2.058 0.040 1 2
Li2 Lithium diatomic rLiLi 2.673   2.714 0.041 1 2
CCl2 dichloromethylene rCCl 1.711   1.753 0.041 1 2
CCl carbon monochloride rCCl 1.649   1.691 0.042 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.103 0.042 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.655 0.044 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.976 0.044 1 2
BrO Bromine monoxide rOBr 1.718   1.762 0.045 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.855 0.045 1 3
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.703 0.047 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.721 0.048 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.214 0.048 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.085 0.048 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.940 0.049 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.796 0.049 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
AlBr Aluminum monobromide rAlBr 2.295   2.345 0.050 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.070 0.050 1 2
Br2 Bromine diatomic rBrBr 2.281   2.333 0.052 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.111 0.052 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.177 0.053 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.454 0.054 2 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.219 0.055 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.585 0.055 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.193 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.775 0.061 1 3
CaO Calcium monoxide rOCa 1.822   1.883 0.061 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.752 0.063 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.416 0.064 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.673 0.070 1 3
SO Sulfur monoxide rS=O 1.481   1.557 0.076 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.679 0.081 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 1.047 0.130 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.854 0.133 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.219 0.139 1 2
PO Phosphorus monoxide rP=O 1.476   1.641 0.165 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
487 molecules.