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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 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.