National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.016 -0.204 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.589 -0.136 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.639 -0.106 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.954 -0.098 1 2
CuH Copper monohydride rHCu 1.463   1.381 -0.082 1 2
Si2 Silicon diatomic rSiSi 2.246   2.169 -0.077 1 2
LiO lithium oxide rLiO 1.688   1.621 -0.067 1 2
As4 Arsenic tetramer rAsAs 2.435   2.387 -0.048 1 2
SiN Silicon nitride rSiN 1.575   1.529 -0.046 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.485 -0.045 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.412 -0.045 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.127 -0.044 1 2
CN Cyano radical rC#N 1.172   1.129 -0.042 1 2
C2H Ethynyl radical rC#C 1.217   1.174 -0.042 1 2
CH3ONO Methyl nitrite rNO 1.398   1.357 -0.041 2 6
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.899 -0.035 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.486 -0.030 4 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.913 -0.029 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.897 -0.028 1 4
HOBr Hypobromous acid rBrO 1.834   1.806 -0.028 2 3
F2 Fluorine diatomic rFF 1.412   1.384 -0.027 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.139 -0.027 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.350 -0.027 5 7
FO Oxygen monofluoride rFO 1.354   1.327 -0.027 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.748 -0.026 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.898 -0.026 1 3
C7H16 heptane rCH 1.121 ±0.007 1.096 -0.025 1 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.751 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.088 -0.024 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.023 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.376 -0.022 1 3
C4H5NO 3-Methylisoxazole rCC 1.514   1.491 -0.022 1 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.789 -0.021 1 3
BH+ boron monohydride cation rHB 1.215   1.194 -0.021 1 2
BrO Bromine monoxide rOBr 1.718   1.697 -0.021 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
F2O Difluorine monoxide rFO 1.405   1.384 -0.021 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
C4H4N2 Succinonitrile rCC 1.561   1.541 -0.020 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.330 -0.020 1 4
C3H8O2 1,3-Propanediol rOH 0.980   0.960 -0.020 6 8
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.453 -0.020 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.095 -0.020 1 2
C6H5OCH3 Anisole rCO 1.433   1.413 -0.020 7 8
LiOH lithium hydroxide rOH 0.969   0.950 -0.020 1 3
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
N(CH3)3 Trimethylamine rCH 1.109   1.091 -0.018 2 8
OCSe Carbonyl selenide rC=Se 1.709   1.692 -0.017 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.514 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.088 -0.017 2 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.518 -0.017 1 2
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.502 -0.016 3 7
LiCl- lithium chloride anion rLiCl 2.180   2.164 -0.016 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.586 -0.016 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.417 -0.015 4 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.482 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.455 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
PH+ phosphorus monohydride cation rHP 1.435   1.421 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.744 -0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.267 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.014 1 2
SH+ sulfur monohydride cation rHS 1.374   1.361 -0.014 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
GeH germylidene rHGe 1.588   1.574 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.402 -0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.125 -0.011 1 2
BN boron nitride rB=N 1.325   1.315 -0.010 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.098 -0.010 1 5
NF nitrogen fluoride rNF 1.317   1.307 -0.010 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.521 -0.010 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.208 -0.009 2 5
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.373 -0.009 1 5
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.307 -0.009 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
H2Se Hydrogen selenide rHSe 1.460   1.452 -0.008 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
C7H16 heptane rCC 1.534   1.526 -0.008 1 2
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.008 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.713 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.079 -0.008 11 12
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.517 -0.007 1 3
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
AlH aluminum monohydride rAlH 1.648   1.641 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
OH Hydroxyl radical rOH 0.970   0.963 -0.007 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.371 -0.007 3 9
P2H4 H2PPH2 rPH 1.417   1.411 -0.006 1 3
C3H4O Cyclopropanone rCC 1.575   1.569 -0.006 3 4
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.148 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
HOCl hypochlorous acid rClO 1.691   1.685 -0.006 1 3
N3 azide radical rNN 1.181   1.175 -0.006 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.031 -0.006 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.064 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.509 -0.005 1 4
CH3NC methyl isocyanide rCH 1.094   1.089 -0.005 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.077 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.459 -0.005 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.090 -0.005 4 9
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.786 -0.004 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
CH3ONO Methyl nitrite rCH 1.090   1.086 -0.004 1 3
P2H4 H2PPH2 rPH 1.414   1.410 -0.004 1 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.439 -0.004 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.092 -0.004 1 7
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.500 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.914 -0.003 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.090 -0.003 4 10
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.411 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.914 -0.003 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.088 -0.003 1 6
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
PH phosphorus monohydride rPH 1.422   1.419 -0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.362 -0.003 8 9
C4H6 Cyclobutene rCC 1.517   1.514 -0.003 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.326 -0.003 1 7
NH Imidogen rNH 1.036   1.034 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
CH Methylidyne rCH 1.120   1.117 -0.003 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 3 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.924 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.340 -0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.727 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.002 1 2
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.594 -0.002 1 2
CH3OCHO methyl formate rCO 1.334   1.332 -0.002 2 3
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
BH Boron monohydride rBH 1.232   1.231 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.001 1 2
SH Mercapto radical rSH 1.341   1.340 -0.001 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.089 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.510 -0.001 1 2
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
O2 Oxygen diatomic rO=O 1.208   1.207 -0.001 1 2
CH2NN diazomethane rHC 1.075   1.074 -0.001 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.078 -0.001 7 8
C2H5N Aziridine rCH 1.084   1.083 -0.001 3 6
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.163 -0.001 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.528 -0.000 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.274 -0.000 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
H2O Water rOH 0.958 ±0.000 0.958 -0.000 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.092 -0.000 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.000 4 5
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 -0.000 2 6
HO2 Hydroperoxy radical rOH 0.971   0.971 0.000 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 0.000 2 7
C6H5OH phenol rCO 1.364   1.364 0.000 1 7
C3H4N2 1H-Imidazole rCH 1.078   1.078 0.000 5 6
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.124 0.000 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.417 0.001 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.091 0.001 8 10
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.093 0.001 5 7
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.641 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 6
SF Monosulfur monofluoride rSF 1.599   1.601 0.002 1 2
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
CH2NN diazomethane rN=N 1.139   1.141 0.002 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.096 0.003 3 12
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
ClCN chlorocyanogen rCCl 1.629   1.632 0.003 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
C4H4N2 1,3-Diazine rCH 1.082   1.085 0.003 2 8
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
CCl2 dichloromethylene rCCl 1.711   1.715 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.658 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
SSO Disulfur monoxide rS=O 1.456   1.461 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.521 0.005 10 13
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.646 0.005 1 3
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
SiH3F monofluorosilane rSiF 1.595   1.600 0.005 1 2
PF phosphorus monofluoride rFP 1.593   1.598 0.005 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.517 0.005 2 3
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.657 0.005 1 2
C3H3NO Oxazole rCO 1.357   1.363 0.006 1 5
As2 Arsenic diatomic rAs#As 2.103   2.108 0.006 1 2
BS boron sulfide rBS 1.609   1.615 0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.092 0.006 3 5
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.026 0.006 1 2
B2 Boron diatomic rBB 1.590   1.596 0.006 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.994 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.209 0.007 2 4
C4H4N2 1,3-Diazine rCH 1.079   1.086 0.007 3 9
SiF silicon monofluoride rSiF 1.604   1.611 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.091 0.007 3 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.696 0.007 1 2
CCl carbon monochloride rCCl 1.649   1.656 0.007 1 2
SSO Disulfur monoxide rS=S 1.884   1.891 0.007 2 3
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.594 0.008 1 3
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
SCl sulfur monochloride rSCl 1.975   1.984 0.009 1 2
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.599 0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.170 0.010 2 3
AlO Aluminum monoxide rAlO 1.618   1.627 0.010 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.268 0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.338 0.010 2 6
C3H7N Cyclopropylamine rCH 1.080   1.090 0.010 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.192 0.010 6 7
PO2 Phosphorus dioxide rP=O 1.467   1.477 0.010 1 2
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.359 0.011 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.521 0.011 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.279 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
MgS magnesium sulfide rMgS 2.143   2.154 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
CCl2O Phosgene rCCl 1.737   1.748 0.011 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.731 0.011 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.622 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
SiF4 Silicon tetrafluoride rSiF 1.554   1.566 0.012 1 2
PCl phosphorus chloride rPCl 2.018   2.030 0.012 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.140 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.557 0.012 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.012 1 3
MgF Magnesium monofluoride rMgF 1.750   1.763 0.013 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.074 0.013 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.232 0.013 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
PN Phosphorus mononitride rP#N 1.491   1.504 0.013 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.184 0.013 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
MgOH magnesium hydroxide rMgO 1.767   1.780 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.620 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.048 0.015 1 4
BeCl beryllium chloride rBeCl 1.797   1.812 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.397 0.015 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.015 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.907 0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.192 0.015 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.419 0.015 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.836 0.016 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.104 0.016 2 5
LiOH lithium hydroxide rLiO 1.582   1.598 0.016 1 2
P2+ phosphorus dimer cation rPP 1.986   2.002 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.514 0.016 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.159 0.017 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.815 0.017 1 4
BeS beryllium sulfide rBe=S 1.742   1.759 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.371 0.018 5 10
SO Sulfur monoxide rS=O 1.481   1.500 0.018 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.039 0.019 1 3
MgCl magnesium monochloride rMgCl 2.199   2.218 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
NO+ nitric oxide cation rN=O 1.066   1.087 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.951 0.021 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.770 0.023 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.023 1 3
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.526 0.024 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.288 0.024 1 2
BeO beryllium oxide rBe=O 1.331   1.355 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.531 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.691 0.025 1 2
AlN Aluminum nitride rN#Al 1.786   1.815 0.028 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.996 0.029 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.472 0.032 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.857 0.032 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.627 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.457 0.033 1 2
P2 Phosphorus diatomic rP#P 1.893   1.928 0.034 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.780 0.035 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.282 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
O2+ diatomic oxygen cation rOO 1.116   1.158 0.042 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.122 0.045 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.023 0.047 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.086 0.084 1 2
NaLi lithium sodium rLiNa 2.889   2.974 0.085 1 2
CaCl calcium monochloride rClCa 2.437   2.523 0.086 1 2
CP Carbon monophosphide rC#P 1.562   1.657 0.095 1 2
Li2 Lithium diatomic rLiLi 2.673   2.780 0.107 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
C3H3NO Oxazole rCH 1.075   1.386 0.311 3 4
415 molecules.