National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.447 -0.025 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.537 -0.023 3 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.245 -0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.519 -0.017 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.100 -0.012 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.551 -0.010 1 5
C2H2O2 Ethanedial rCH 1.132   1.123 -0.009 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.438 -0.007 7 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.499 -0.006 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.507 -0.006 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.525 -0.006 1 2
LiOH lithium hydroxide rOH 0.969   0.964 -0.005 1 3
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.510 -0.004 3 9
N(CH3)3 Trimethylamine rCH 1.109   1.105 -0.004 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.101 -0.003 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.102 -0.003 2 5
NaH sodium hydride rNaH 1.887 ±0.000 1.884 -0.002 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.513 -0.000 9 10
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
B2H6 Diborane rBH 1.200   1.202 0.002 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.434 0.002 8 10
C4H4N2 1,3-Diazine rC:N 1.350   1.353 0.003 3 5
C3H6O Propylene oxide rCC 1.513   1.516 0.003 2 6
C4H4N2 Succinonitrile rCC 1.561   1.564 0.003 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.510 0.004 1 2
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
C5H8 Cyclopentene rCC 1.518   1.522 0.004 2 4
C8H8 cubane rCH 1.097   1.102 0.005 1 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.373 0.005 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.480 0.005 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.513 0.005 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.096 0.006 1 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.106 0.006 5 11
C5H5N Pyridine rC:C 1.400   1.407 0.007 2 5
C4H10O Methyl propyl ether rCH 1.107   1.114 0.007 10 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.094 0.007 11 12
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.519 0.007 2 5
CH3CH2CHO Propanal rCH 1.105   1.112 0.007 2 8
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
CH3CH2OH Ethanol rCH 1.098   1.105 0.007 1 6
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.526 0.008 3 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.322 0.008 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.474 0.008 2 3
C2H Ethynyl radical rC#C 1.217   1.224 0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.108 0.008 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.337 0.008 1 7
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.105 0.009 1 5
CH3NO3 Methyl nitrate rCH 1.095   1.104 0.009 5 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.099 0.009 1 7
C6H12 Cyclohexane rCH 1.101   1.110 0.009 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.106 0.009 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.091 0.009 1 2
CH2 Methylene rCH 1.085   1.094 0.009 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.093 0.010 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.098 0.010 2 3
C4H4N2 1,3-Diazine rCH 1.087   1.097 0.010 1 7
CH3OCHO methyl formate rCH 1.101   1.111 0.010 3 8
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.197 0.010 1 3
CH3CCH propyne rCH 1.096   1.107 0.011 1 5
CH3ONO Methyl nitrite rCH 1.090   1.101 0.011 1 3
CH2CO Ketene rCH 1.083   1.093 0.011 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.481 0.011 1 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
C4H10O Methyl propyl ether rCH 1.093   1.104 0.011 5 6
C3H4N2 1H-Pyrazole rCH 1.080   1.091 0.011 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.491 0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.482 0.011 1 2
CH3CH2SH ethanethiol rCH 1.095   1.106 0.011 1 4
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
C4H8 cyclobutane rCH 1.093   1.105 0.012 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.107 0.012 2 6
C3H8 Propane rCH 1.096   1.108 0.012 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.475 0.012 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.194 0.012 6 7
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
CH3CH2CHO Propanal rCH 1.115   1.127 0.012 3 10
CH3CHS Thioacetaldehyde rCH 1.098   1.111 0.013 2 6
C4H6 Cyclobutene rCH 1.094   1.107 0.013 3 7
C3H8O2 Methane, dimethoxy- rCO 1.432   1.445 0.013 4 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.608 0.013 1 2
C6H5OH phenol rC:C 1.398   1.411 0.013 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.113 0.013 1 11
C4H10O Methyl propyl ether rCC 1.530   1.543 0.013 5 13
C3H6 Cyclopropane rCH 1.083   1.096 0.013 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.105 0.013 1 3
C4H10O Methyl propyl ether rCH 1.094   1.107 0.013 13 14
CH3CH2SH ethanethiol rCH 1.090   1.103 0.013 2 7
C2H2 Acetylene rCH 1.063   1.076 0.013 1 3
CH3CH2SH ethanethiol rCH 1.092   1.105 0.013 1 5
C4H10O Methyl propyl ether rCH 1.099   1.112 0.013 1 2
C4H8 cyclobutane rCH 1.091   1.105 0.014 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.113 0.014 2 6
CH3OCHO methyl formate rCH 1.086   1.100 0.014 1 5
C4H10O Ethoxy ethane rCH 1.100   1.114 0.014 2 6
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
CH3CHO Acetaldehyde rCH 1.114   1.128 0.014 1 4
C6H12 Cyclohexane rCH 1.093   1.107 0.014 1 13
C3H7SH 1-Propanethiol rCH 1.090   1.104 0.014 8 10
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
BeH beryllium monohydride rBeH 1.343   1.357 0.014 1 2
C2H2O2 Ethanedial rCC 1.526   1.540 0.014 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
C2H5N Aziridine rCH 1.083   1.097 0.014 3 5
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
C2H5N Aziridine rCH 1.084   1.098 0.014 3 6
C6H5OH phenol rCH 1.082   1.097 0.015 4 11
CH3NO3 Methyl nitrate rCH 1.088   1.103 0.015 5 6
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.107 0.015 1 2
C4H10O Methyl propyl ether rCH 1.091   1.106 0.015 5 8
C4H10O Propane, 2-methoxy- rCH 1.095   1.110 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.105 0.015 9 11
C4H6 Cyclobutene rCC 1.517   1.532 0.015 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.097 0.015 1 4
C4H10O Ethoxy ethane rCH 1.090   1.105 0.015 4 12
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
C4H6 Cyclobutene rCH 1.083   1.098 0.015 1 5
C6H5OH phenol rCH 1.084   1.099 0.015 2 9
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
CCl2O Phosgene rC=O 1.177   1.192 0.015 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.102 0.016 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.581 0.016 3 4
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.560 0.016 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.105 0.016 9 10
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
CH3ONO Methyl nitrite rCO 1.437   1.453 0.016 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.196 0.016 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.095 0.016 2 5
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.099 0.017 2 8
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
CH3CHO Acetaldehyde rCH 1.086   1.103 0.017 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.097 0.017 2 6
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
OH- hydroxide anion rOH 0.964   0.981 0.017 1 2
ClCN chlorocyanogen rC#N 1.161   1.178 0.017 2 3
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.171 0.017 1 2
H2O Water rOH 0.958 ±0.000 0.975 0.017 1 2
C4H10O Methyl propyl ether rCC 1.516   1.533 0.017 10 13
C5H12O Butane, 1-methoxy- rCO 1.415   1.433 0.018 3 4
C10H8 naphthalene rC:C 1.410   1.428 0.018 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.103 0.018 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.108 0.018 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
CH3CH2OH Ethanol rCH 1.088   1.106 0.018 1 5
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
C3H4 cyclopropene rCH 1.072   1.091 0.019 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.108 0.019 1 4
C4H6O Cyclobutanone rCC 1.556   1.575 0.019 3 5
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.106 0.019 1 2
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.937 0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.548 0.020 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.118 0.020 3 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.937 0.020 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.357 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
MgO magnesium oxide rMgO 1.749   1.769 0.020 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.536 0.020 10 13
CH3NHCH3 Dimethylamine rCH 1.084   1.105 0.021 3 9
C3H4O Cyclopropanone rCC 1.575   1.596 0.021 3 4
OH Hydroxyl radical rOH 0.970   0.991 0.021 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.100 0.021 3 9
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.501 0.021 1 2
C6H5OH phenol rCH 1.076   1.098 0.022 3 10
HNCO Isocyanic acid rC=O 1.164   1.185 0.022 3 4
SiH3F monofluorosilane rSiH 1.476   1.498 0.022 1 3
SiH3Cl chlorosilane rSiH 1.475   1.497 0.022 1 3
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
SiHCl3 Trichlorosilane rSiH 1.464   1.486 0.022 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.359 0.022 3 5
HO2 Hydroperoxy radical rOH 0.971   0.993 0.022 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.433 0.022 1 2
NH Imidogen rNH 1.036   1.059 0.023 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.102 0.023 1 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.513 0.023 8 14
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
C2H3 vinyl rCH 1.085   1.109 0.024 2 4
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.352 0.024 2 6
C6H5OH phenol rCO 1.364   1.388 0.024 1 7
C4H6O Cyclobutanone rCC 1.527   1.552 0.025 2 3
LiOH lithium hydroxide rLiO 1.582   1.606 0.025 1 2
D2 Deuterium diatomic rDD 0.742   0.766 0.025 1 2
H2 Hydrogen diatomic rHH 0.741   0.766 0.025 1 2
HD Deuterium hydride rDH 0.741   0.766 0.025 1 2
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
HO2 Hydroperoxy radical rOO 1.331   1.356 0.025 1 2
O2 Oxygen diatomic rO=O 1.208   1.234 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.768 0.026 1 2
C4H10O Methyl propyl ether rCH 1.086   1.113 0.027 1 4
C5H8 Spiropentane rCC 1.470   1.497 0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.439 0.027 1 2
H2CS Thioformaldehyde rC=S 1.611   1.638 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
P2H4 H2PPH2 rPH 1.417   1.445 0.028 1 3
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.444 0.028 1 5
C2 Carbon diatomic rC=C 1.243   1.271 0.029 1 2
MgOH magnesium hydroxide rOH 0.940   0.969 0.029 1 3
CH3OCHO methyl formate rCO 1.334   1.363 0.029 2 3
C4H10O Ethoxy ethane rCO 1.411   1.440 0.029 1 2
CH3OCHO methyl formate rCO 1.437   1.466 0.029 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.444 0.030 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.378 0.030 1 2
PN Phosphorus mononitride rP#N 1.491   1.521 0.030 1 2
P2H4 H2PPH2 rPH 1.414   1.444 0.030 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.305 0.031 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.305 0.031 1 2
BeCl beryllium monochloride rBeCl 1.797   1.828 0.031 1 2
BS boron sulfide rBS 1.609   1.640 0.031 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.707 0.031 1 2
CS carbon monosulfide rC#S 1.535   1.566 0.032 1 2
HS Mercapto radical rSH 1.341   1.372 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.079 0.032 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.299 0.032 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.121 0.033 2 5
C3H5 Allyl radical rCH 1.069   1.102 0.033 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.542 0.033 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.517 0.033 4 11
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
C4H4N2 Pyridazine rCH 1.064   1.097 0.033 1 5
C4H10O Methyl propyl ether rCO 1.408   1.441 0.033 9 10
ClCN chlorocyanogen rCCl 1.629   1.663 0.034 1 2
NF nitrogen fluoride rNF 1.317   1.352 0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.599 0.035 1 2
LiO lithium oxide rLiO 1.688   1.723 0.035 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.755 0.036 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.748 0.036 2 6
AsH3 Arsine rHAs 1.511 ±0.000 1.548 0.037 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.459 0.037 5 14
SiH Silylidyne rSiH 1.520   1.557 0.037 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.342 0.037 2 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.964 0.038 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.399 0.038 1 2
F2O Difluorine monoxide rFO 1.405   1.443 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.934 0.040 1 2
GeH germylidene rHGe 1.588   1.629 0.041 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.546 0.042 1 2
AlH aluminum monohydride rAlH 1.648   1.690 0.042 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.395 0.042 5 10
Li2 Lithium diatomic rLiLi 2.673   2.716 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.044 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.426 0.044 1 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.103 0.045 12 13
CHClCCl2 Trichloroethylene rCCl 1.720   1.766 0.046 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.543 0.046 1 2
MgS magnesium sulfide rMgS 2.143   2.189 0.047 1 2
BeF Beryllium monofluoride rBeF 1.361   1.408 0.047 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.554 0.047 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.851 0.047 8 9
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.811 0.047 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.989 0.047 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.644 0.048 1 2
AlO Aluminum monoxide rAlO 1.618   1.669 0.051 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.977 0.052 1 4
CCl carbon monochloride rCCl 1.649   1.702 0.053 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.978 0.054 1 3
AlC Aluminum carbide rC=Al 1.955   2.009 0.054 1 2
CCl2O Phosgene rCCl 1.737   1.791 0.055 2 3
PS phosphorus sulfide rP=S 1.900   1.955 0.055 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.984 0.055 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.565 0.056 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.847 0.057 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.993 0.059 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.863 0.059 5 8
AlS Aluminum sulfide rAlS 2.029   2.092 0.063 1 2
CCl2 dichloromethylene rCCl 1.711   1.777 0.065 1 2
HNO3 Nitric acid rNO 1.406   1.473 0.067 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.733 0.068 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.827 0.068 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.645 0.068 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.724 0.070 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.625 0.071 1 2
MgOH magnesium hydroxide rMgO 1.767   1.839 0.072 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.123 0.072 1 2
S2 Sulfur diatomic rS=S 1.889   1.962 0.073 1 2
SO Sulfur monoxide rS=O 1.481   1.554 0.073 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.107 0.074 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.094 0.074 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.852 0.075 1 4
SSO Disulfur monoxide rS=O 1.456   1.533 0.077 1 2
HOCl hypochlorous acid rClO 1.691   1.768 0.077 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.706 0.077 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.876 0.078 1 4
SiH3F monofluorosilane rSiF 1.595   1.674 0.080 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.890 0.080 1 3
SF Monosulfur monofluoride rSF 1.599   1.680 0.080 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.615 0.081 1 2
SCl sulfur monochloride rSCl 1.975   2.057 0.081 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.515 0.084 1 2
CH3ONO Methyl nitrite rNO 1.398   1.483 0.085 2 6
SSO Disulfur monoxide rS=S 1.884   1.969 0.085 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.859 0.085 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.488 0.086 1 4
SiF silicon monofluoride rSiF 1.604   1.691 0.086 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.223 0.087 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.212 0.088 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.079 0.091 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.559 0.092 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.816 0.095 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.117 0.097 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.694 0.098 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.506 0.106 2 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.802 0.113 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.653 0.114 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.841 0.128 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.770 0.167 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.798 0.200 1 2
333 molecules.