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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
Cu2 Copper diatomic rCuCu 2.220   2.049 -0.170 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.664 -0.080 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.004 -0.074 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.396 -0.071 1 2
CuH Copper monohydride rCuH 1.463   1.401 -0.062 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.995 -0.056 1 2
As4 Arsenic tetramer rAsAs 2.435   2.381 -0.054 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.488 -0.042 1 2
CN Cyano radical rC#N 1.172   1.134 -0.038 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.673 -0.038 1 5
C2H Ethynyl radical rC#C 1.217   1.179 -0.038 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.130 -0.036 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.777 -0.033 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.031 4 5
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.301 -0.028 1 4
NH2F monofluoroamine rNF 1.433   1.405 -0.028 1 2
HOBr Hypobromous acid rBrO 1.834   1.808 -0.026 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.906 -0.026 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.916 -0.026 1 2
As2 Arsenic diatomic rAs#As 2.103   2.077 -0.025 1 2
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.326 -0.024 1 4
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
C3H8O2 1,3-Propanediol rOH 0.980   0.956 -0.024 6 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.347 -0.023 1 2
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.691 -0.022 1 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.094 -0.022 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.619 -0.022 1 3
HO2 Hydroperoxy radical rOO 1.331   1.310 -0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.587 -0.020 1 2
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.091 -0.020 3 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.137 -0.020 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.702 -0.019 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.633 -0.019 1 2
SiC silicon monocarbide rCSi 1.722   1.703 -0.018 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.578 -0.018 2 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.741 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.017 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.622 -0.017 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.719 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.690 -0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.919 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.677 -0.015 1 2
BN boron nitride rB=N 1.325   1.310 -0.015 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.910 -0.015 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.406 -0.015 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.909 -0.015 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
C10H8 Azulene rC:C 1.414   1.400 -0.014 7 9
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.400 -0.014 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.460 -0.013 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.633 -0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
HClO4 perchloric acid rOH 0.980   0.968 -0.012 3 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
N3 azide radical rNN 1.181   1.169 -0.012 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.683 -0.012 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.403 -0.012 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.523 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.432 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
O2 Oxygen diatomic rO=O 1.208   1.197 -0.010 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.515 -0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.348 -0.010 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
GeH germylidene rGeH 1.588   1.579 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.587 -0.009 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.110 -0.009 1 3
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH2O2 Dioxirane rCO 1.388 ±0.004 1.379 -0.008 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.578 -0.008 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.008 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.595 -0.008 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.344 -0.007 1 4
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 3
O2+ diatomic oxygen cation rOO 1.116   1.110 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.084 -0.007 3 9
CH2NN diazomethane rN=N 1.139   1.132 -0.007 2 3
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.086 -0.006 2 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
BO boron monoxide rB=O 1.205   1.199 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.671 -0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
C10H8 Azulene rC:C 1.398   1.393 -0.005 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.850 -0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.005 1 3
SSO Disulfur monoxide rS=O 1.456   1.452 -0.005 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.324 -0.005 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.324 -0.005 1 3
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.341 -0.004 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.199 -0.004 2 4
NO+ nitric oxide cation rN=O 1.066   1.062 -0.003 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.459 -0.003 1 2
CH2CO Ketene rC=O 1.162   1.159 -0.003 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
C10H8 Azulene rC:C 1.405 ±0.001 1.401 -0.003 2 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.099 -0.003 1 6
BF3 Borane, trifluoro- rBF 1.307   1.304 -0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.968 -0.003 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.178 -0.002 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.350 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
BrO Bromine monoxide rOBr 1.718   1.715 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.645 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
PN Phosphorus mononitride rP#N 1.491   1.489 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.508 -0.002 1 2
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.190 -0.002 2 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
SO+ sulfur monoxide cation rO=S 1.424   1.422 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.001 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.538 -0.001 1 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.696 -0.001 1 3
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.503 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
H2Se Hydrogen selenide rSeH 1.460   1.459 -0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.280 -0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.776 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
PO Phosphorus monoxide rP=O 1.476   1.475 -0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
C2H2 Acetylene rC#C 1.203   1.202 0.000 1 2
CH2NN diazomethane rCH 1.075   1.075 0.000 1 4
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.100 0.000 3 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.012 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.407 0.000 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.343 0.000 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.096 0.000 1 2
C10H8 Azulene rCH 1.080   1.080 0.000 9 17
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.600 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
SiF silicon monofluoride rSiF 1.604   1.605 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 4 7
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.074 0.001 5 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.001 2 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.097 0.001 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
PH phosphorus monohydride rPH 1.422   1.424 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.165 0.002 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.483 0.002 1 2
PF2 Phosphorus difluoride rPF 1.579   1.581 0.002 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.173 0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.731 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.656 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
AlBr Aluminum monobromide rAlBr 2.295   2.297 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
PO- phosphorus monoxide anion rOP 1.540   1.542 0.002 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.547 0.002 1 4
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.739 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
SiH3F monofluorosilane rSiF 1.595   1.597 0.003 1 2
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
CH Methylidyne rCH 1.120   1.123 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.513 0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.514 0.004 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.246 0.004 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.930 0.004 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.660 0.004 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.435 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.829 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
P2 Phosphorus diatomic rP#P 1.893   1.898 0.004 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.409 0.005 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.595 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
C10H8 Azulene rCH 1.081   1.086 0.005 1 11
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
C10H8 Azulene rCH 1.083   1.087 0.005 5 15
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
SSO Disulfur monoxide rS=S 1.884   1.889 0.005 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.418 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.467 0.005 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.091 0.006 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.092 0.006 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.092 0.006 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.635 0.007 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.704 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.508 0.008 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.008 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.089 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.009 4 8
GeO Germanium monoxide rOGe 1.625   1.634 0.009 1 2
C10H8 Azulene rC:C 1.377   1.387 0.010 5 7
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.525 0.010 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.902 0.011 1 2
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.516 0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.182 0.011 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.100 0.012 2 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.685 0.012 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.594 0.013 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.072 0.013 1 3
C10H8 Azulene rC:C 1.484   1.497 0.013 7 8
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.067 0.014 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.667 0.015 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.777 0.015 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.029 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.005 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.948 0.018 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
SCl sulfur monochloride rSCl 1.975   1.996 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
LiO lithium oxide rLiO 1.688   1.709 0.021 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.908 0.022 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.524 0.022 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.770 0.023 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.636 0.025 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.993 0.026 1 2
C5H8O Cyclopentanone rCC 1.504   1.530 0.026 2 3
PS phosphorus sulfide rP=S 1.900   1.927 0.027 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.388 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.816 0.029 1 2
GeF Germanium monofluoride rFGe 1.745   1.777 0.032 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.053 0.032 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.698 0.033 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.764 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.628 0.033 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.757 0.043 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.021 0.045 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.315 0.050 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.298 0.055 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.358 0.057 1 2
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.680 0.087 1 2
CaCl calcium monochloride rClCa 2.437   2.527 0.090 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.093 0.090 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.779 0.124 1 2
CaO Calcium monoxide rOCa 1.822   1.989 0.167 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.273 0.233 1 3
C4H10O Methyl propyl ether rCH 1.099   1.403 0.304 1 2
358 molecules.