National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3PW91/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.524 -0.052 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.518 -0.042 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.502 -0.034 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.438 -0.034 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.532 -0.029 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.236 -0.028 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.349 -0.028 5 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.492 -0.021 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.020 1 5
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
C4H4N2 Succinonitrile rCC 1.561   1.543 -0.018 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.533 -0.018 9 12
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.497 -0.016 9 10
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
HO2 Hydroperoxy radical rOO 1.331   1.317 -0.014 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.337 -0.013 3 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.419 -0.013 4 6
CH3ONO Methyl nitrite rNO 1.398   1.385 -0.013 2 6
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
F2O Difluorine monoxide rFO 1.405   1.394 -0.011 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.357 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.507 -0.011 3 7
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.094 -0.010 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.465 -0.010 3 4
CH3COCl Acetyl Chloride rCH 1.105   1.095 -0.010 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.503 -0.009 2 5
HNO3 Nitric acid rNO 1.406   1.398 -0.008 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.322 -0.007 1 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.409 -0.006 3 4
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
O2 Oxygen diatomic rO=O 1.208   1.202 -0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.519 -0.005 1 3
C4H10O Methyl propyl ether rCO 1.413   1.408 -0.005 1 9
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
C3H4O Cyclopropanone rCC 1.575   1.570 -0.005 3 4
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.428 -0.004 8 10
CH3ONO Methyl nitrite rCH 1.102   1.098 -0.004 1 4
C4H10O Methyl propyl ether rCC 1.530   1.526 -0.004 5 13
C4H4N2 Succinonitrile rCC 1.465   1.461 -0.004 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.541 -0.003 3 4
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
C4H10O Ethoxy ethane rCC 1.517   1.514 -0.003 2 4
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.464 -0.002 2 3
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
C4H6 Cyclobutene rCC 1.517   1.515 -0.002 1 3
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.179 -0.001 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.099 -0.001 5 11
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
C4H6O Cyclobutanone rCC 1.556   1.555 -0.001 3 5
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
CFCl3 Trichloromonofluoromethane rCF 1.345   1.344 -0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.090 -0.000 1 4
CH2NH Methanimine rCH 1.103   1.103 -0.000 1 3
C4H10O Methyl propyl ether rCH 1.107   1.107 -0.000 10 11
CH3OCHO methyl formate rCO 1.437   1.437 0.000 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.402 0.000 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.470 0.000 1 5
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
C6H5OH phenol rC:C 1.398   1.398 0.000 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.087 0.000 11 12
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.468 0.001 1 2
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
CN Cyano radical rC#N 1.172   1.173 0.001 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.096 0.001 5 8
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
C6H12 Cyclohexane rCH 1.101   1.103 0.002 1 7
C6H8 1,3-Cyclohexadiene rCH 1.090   1.092 0.002 1 7
C4H10O Methyl propyl ether rCC 1.516   1.518 0.002 10 13
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.418 0.002 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.530 0.002 1 3
C6H5OH phenol rCO 1.364   1.367 0.003 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
CH2 Methylene rCH 1.085   1.088 0.003 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.090 0.003 1 7
CH3ONO Methyl nitrite rN=O 1.182   1.185 0.003 6 7
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.164 0.003 2 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.466 0.003 2 3
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CCl2O Phosgene rC=O 1.177   1.180 0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3OCHO methyl formate rCH 1.101   1.105 0.004 3 8
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
C4H10O Ethoxy ethane rCO 1.411   1.415 0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.099 0.004 1 4
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.946 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
C4H10O Methyl propyl ether rCH 1.093   1.097 0.004 5 6
C4H6O Cyclobutanone rCC 1.527   1.532 0.005 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
CH3OCHO methyl formate rCO 1.334   1.339 0.005 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.521 0.005 10 13
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.485 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.100 0.005 2 6
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.005 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
NaH sodium hydride rNaH 1.887 ±0.000 1.892 0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
HNCO Isocyanic acid rC=O 1.164   1.170 0.006 3 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.923 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.006 1 2
C4H10O Methyl propyl ether rCH 1.099   1.105 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.098 0.006 1 3
C4H10O Methyl propyl ether rCH 1.094   1.101 0.007 13 14
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.007 1 2
CH3CH2SH ethanethiol rCH 1.092   1.099 0.007 1 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.344 0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.095 0.007 5 6
C4H10O Ethoxy ethane rCH 1.092   1.099 0.007 4 10
CHONH2 formamide rNH 1.001   1.008 0.007 3 6
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C6H12 Cyclohexane rCH 1.093   1.100 0.007 1 13
C4H10O Ethoxy ethane rCH 1.100   1.107 0.007 2 6
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
CH3CH2SH ethanethiol rCH 1.090   1.097 0.007 2 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
C4H10O Methyl propyl ether rCH 1.091   1.099 0.008 5 8
C4H10O Methyl propyl ether rCO 1.408   1.416 0.008 9 10
OH Hydroxyl radical rOH 0.970   0.977 0.008 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.100 0.008 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.103 0.008 1 2
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C4H4N2 1,3-Diazine rC:N 1.328   1.336 0.008 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.098 0.008 8 10
CHClCCl2 Trichloroethylene rCCl 1.712   1.720 0.008 2 6
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
C6H5OH phenol rCH 1.082   1.090 0.008 4 11
C4H10O Ethoxy ethane rCH 1.090   1.098 0.008 4 12
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.345 0.008 3 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.498 0.008 8 14
BeO beryllium oxide rBe=O 1.331   1.339 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
CP Carbon monophosphide rC#P 1.562   1.571 0.008 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C4H6 Cyclobutene rCH 1.083   1.092 0.009 1 5
C6H5OH phenol rCH 1.084   1.093 0.009 2 9
C4H10O Propane, 2-methoxy- rCO 1.422   1.431 0.009 5 14
BeS beryllium sulfide rBe=S 1.742   1.751 0.009 1 2
CHONH2 formamide rNH 1.001   1.010 0.009 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.096 0.010 2 7
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
PN Phosphorus mononitride rP#N 1.491   1.501 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.089 0.010 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.090 0.010 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.092 0.010 2 8
NH Imidogen rNH 1.036   1.047 0.010 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.467 0.010 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.935 0.010 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.011 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
ClCN chlorocyanogen rCCl 1.629   1.640 0.011 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 5
P2 Phosphorus diatomic rP#P 1.893   1.905 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C5H8 Spiropentane rCC 1.470   1.482 0.012 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.776 0.012 1 3
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.947 0.013 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.733 0.013 2 5
CS carbon monosulfide rC#S 1.535   1.548 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.356 0.014 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.428 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.818 0.014 8 9
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.362 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.804 0.014 1 3
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.093 0.014 3 9
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
SiN Silicon nitride rSiN 1.575   1.590 0.015 1 2
C6H5OH phenol rCH 1.076   1.091 0.015 3 10
SiHCl3 Trichlorosilane rSiH 1.464   1.479 0.015 1 2
BS boron sulfide rBS 1.609   1.624 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
SiH3Cl chlorosilane rSiH 1.475   1.491 0.016 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.095 0.016 1 9
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
CCl2O Phosgene rCCl 1.737   1.753 0.017 2 3
LiOH lithium hydroxide rLiO 1.582   1.598 0.017 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.292 0.018 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.018 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.529 0.018 1 2
D2 Deuterium diatomic rDD 0.742   0.760 0.019 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
HD Deuterium hydride rDH 0.741   0.760 0.019 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
CH3CH2OH Ethanol rCH 1.086   1.105 0.019 2 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
MgS magnesium sulfide rMgS 2.143   2.162 0.019 1 2
HS Mercapto radical rSH 1.341   1.360 0.019 1 2
GeH germylidene rHGe 1.588   1.607 0.019 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.401 0.019 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.739 0.019 1 2
C4H10O Methyl propyl ether rCH 1.086   1.106 0.020 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.373 0.020 5 10
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.325 0.020 2 4
BH Boron monohydride rBH 1.232   1.253 0.021 1 2
BeCl beryllium monochloride rBeCl 1.797   1.818 0.021 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.820 0.022 1 4
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
LiO lithium oxide rLiO 1.688   1.711 0.022 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.289 0.022 1 2
CCl2 dichloromethylene rCCl 1.711   1.735 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.828 0.024 5 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.522 0.025 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.113 0.025 2 5
HOCl hypochlorous acid rClO 1.691   1.715 0.025 1 3
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.533 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
SiH Silylidyne rSiH 1.520   1.546 0.026 1 2
C4H4N2 Pyridazine rCH 1.064   1.090 0.026 1 5
C2H Ethynyl radical rCH 1.047   1.073 0.027 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.804 0.027 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.388 0.027 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.957 0.028 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.803 0.029 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.840 0.030 1 3
AlH aluminum monohydride rAlH 1.648   1.678 0.031 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.535 0.031 1 2
AlS Aluminum sulfide rAlS 2.029   2.061 0.032 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.168 0.032 1 2
S2 Sulfur diatomic rS=S 1.889   1.921 0.032 1 2
AlO Aluminum monoxide rAlO 1.618   1.651 0.033 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.661 0.033 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.544 0.034 1 2
SCl sulfur monochloride rSCl 1.975   2.012 0.037 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.025 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.038 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.096 0.038 12 13
BrF3 Bromine trifluoride rFBr 1.721   1.759 0.038 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.059 0.038 1 2
BeF Beryllium monofluoride rBeF 1.361   1.399 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.039 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.163 0.039 1 5
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.617 0.040 1 5
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
AlC Aluminum carbide rC=Al 1.955   1.996 0.041 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.094 0.044 1 2
SSO Disulfur monoxide rS=O 1.456   1.500 0.044 1 2
SF Monosulfur monofluoride rSF 1.599   1.644 0.044 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.065 0.045 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.078 0.045 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.066 0.046 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.700 0.046 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.604 0.049 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.646 0.050 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.586 0.052 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.766 0.053 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.745 0.056 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.488 0.057 1 2
SiH3F monofluorosilane rSiF 1.595   1.652 0.058 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.061 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.461 0.061 2 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.604 0.065 1 5
Li2 Lithium diatomic rLiLi 2.673   2.752 0.079 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.683 0.080 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.704 0.106 1 2
335 molecules.