National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.437 -0.035 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.529 -0.032 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.744 -0.032 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.346 -0.031 5 7
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.238 -0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.385 -0.027 1 2
CH3ONO Methyl nitrite rNO 1.398   1.374 -0.024 2 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.490 -0.023 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.022 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.492 -0.022 3 9
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.530 -0.021 9 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
C2H2O2 Ethanedial rCH 1.132   1.112 -0.020 1 3
HNO3 Nitric acid rNO 1.406   1.387 -0.019 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.093 -0.019 1 5
F2O Difluorine monoxide rFO 1.405   1.386 -0.019 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.018 1 2
FO Oxygen monofluoride rFO 1.354   1.336 -0.018 1 2
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.415 -0.017 4 6
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.354 -0.014 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.516 -0.014 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.505 -0.013 3 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
CH3COCl Acetyl Chloride rCC 1.506   1.493 -0.013 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
O2+ diatomic oxygen cation rOO 1.116   1.104 -0.012 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.092 -0.012 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
CH3NO3 Methyl nitrate rNO 1.402   1.390 -0.012 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.501 -0.011 2 5
O2 Oxygen diatomic rO=O 1.208   1.197 -0.011 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.498 -0.010 2 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.405 -0.010 3 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.319 -0.010 1 7
C3H4N2 1H-Imidazole rCN 1.382   1.373 -0.010 1 5
C4H10O Methyl propyl ether rCO 1.413   1.404 -0.009 1 9
C3H4O Cyclopropanone rCC 1.575   1.567 -0.008 3 4
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
CH3CH2CHO Propanal rCC 1.509   1.501 -0.008 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.558 -0.007 3 4
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
As2 Arsenic diatomic rAs#As 2.103   2.096 -0.007 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.522 -0.007 7 10
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
C4H10O Methyl propyl ether rCC 1.530   1.523 -0.007 5 13
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.491 -0.006 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.148 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.084 -0.006 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.405 -0.006 1 2
C4H10O Ethoxy ethane rCC 1.517   1.512 -0.005 2 4
CH3ONO Methyl nitrite rCO 1.437   1.432 -0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
C2H Ethynyl radical rC#C 1.217   1.212 -0.005 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.341 -0.004 1 2
CH3OCHO methyl formate rCO 1.437   1.433 -0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
BN boron nitride rB=N 1.325   1.321 -0.004 1 2
NF nitrogen fluoride rNF 1.317   1.313 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
C3H4N2 1H-Imidazole rCN 1.377   1.374 -0.003 3 9
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
C3H4N2 1H-Imidazole rCN 1.364   1.361 -0.003 8 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.511 -0.003 1 4
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.184 -0.003 1 3
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH2NH Methanimine rCH 1.103   1.101 -0.002 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.088 -0.002 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
C4H10O Methyl propyl ether rCH 1.107   1.105 -0.002 10 11
MgO magnesium oxide rMgO 1.749   1.747 -0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.415 -0.001 1 5
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.086 -0.001 11 12
CH3NO3 Methyl nitrate rCH 1.095   1.095 -0.000 5 8
C4H10O Methyl propyl ether rCC 1.516   1.516 -0.000 10 13
C6H5OH phenol rCO 1.364   1.364 -0.000 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.100 -0.000 3 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.528 0.000 1 3
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
C4H10O Ethoxy ethane rCO 1.411   1.411 0.000 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 3
ClCN chlorocyanogen rC#N 1.161   1.161 0.000 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 7
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
CH3ONO Methyl nitrite rN=O 1.182   1.183 0.001 6 7
CCl2O Phosgene rC=O 1.177   1.178 0.001 1 2
CH2 Methylene rCH 1.085   1.086 0.001 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.088 0.001 1 7
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.001 1 2
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.098 0.001 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.084 0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
CH3ONO Methyl nitrite rCH 1.090   1.092 0.002 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
C4H6O Cyclobutanone rCC 1.527   1.529 0.002 2 3
CH3OCHO methyl formate rCH 1.101   1.103 0.002 3 8
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.090 0.002 2 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.085 0.002 5 6
CH2CO Ketene rCH 1.083   1.085 0.002 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.116 0.002 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.519 0.003 10 13
C4H10O Methyl propyl ether rCH 1.093   1.096 0.003 5 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.083 0.003 3 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.483 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
HNCO Isocyanic acid rC=O 1.164   1.167 0.003 3 4
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.094 0.004 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.099 0.004 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.082 0.004 3 4
As4 Arsenic tetramer rAsAs 2.435   2.439 0.004 1 2
C4H10O Methyl propyl ether rCO 1.408   1.412 0.004 9 10
NaH sodium hydride rNaH 1.887 ±0.000 1.891 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.716 0.004 2 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
C4H6 Cyclobutene rCH 1.094   1.098 0.004 3 7
CN- cyanide anion rC#N 1.177 ±0.004 1.181 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
C4H10O Methyl propyl ether rCH 1.099   1.104 0.005 1 2
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH3NO3 Methyl nitrate rCH 1.088   1.093 0.005 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.097 0.005 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.427 0.005 5 14
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
C4H10O Methyl propyl ether rCH 1.094   1.099 0.005 13 14
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
C4H10O Ethoxy ethane rCH 1.092   1.097 0.005 4 10
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 7 8
BeO beryllium oxide rBe=O 1.331   1.336 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
C4H10O Ethoxy ethane rCH 1.100   1.105 0.005 2 6
C6H12 Cyclohexane rCH 1.093   1.099 0.006 1 13
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
CH3OCHO methyl formate rCH 1.086   1.092 0.006 1 5
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
C4H10O Methyl propyl ether rCH 1.091   1.097 0.006 5 8
C5H10 2-Pentene, (Z)- rCH 1.092   1.098 0.006 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.101 0.006 1 2
C2H5N Aziridine rCH 1.083   1.089 0.006 3 5
BeS beryllium sulfide rBe=S 1.742   1.748 0.006 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.930 0.006 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.496 0.006 8 14
C2H5N Aziridine rCH 1.084   1.090 0.006 3 6
C6H5OH phenol rCH 1.082   1.089 0.007 4 11
C4H10O Ethoxy ethane rCH 1.090   1.097 0.007 4 12
C3H7SH 1-Propanethiol rCH 1.090   1.097 0.007 8 10
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.603 0.007 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.084 0.007 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.097 0.007 9 11
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.771 0.007 1 3
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
P2 Phosphorus diatomic rP#P 1.893   1.901 0.007 1 2
C6H5OH phenol rCH 1.084   1.091 0.007 2 9
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
C3H3NO Oxazole rCO 1.357   1.365 0.008 1 5
NH Imidogen rNH 1.036   1.044 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.097 0.008 9 10
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.094 0.008 2 7
C3H4 cyclopropene rCH 1.088   1.096 0.008 1 6
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.099 0.008 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.799 0.009 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH2CHCl Ethene, chloro- rCH 1.079   1.088 0.009 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.729 0.009 2 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.009 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.336 0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.095 0.010 2 4
C5H8 Spiropentane rCC 1.470   1.480 0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.099 0.010 1 4
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.047 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.097 0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CCl2O Phosgene rCCl 1.737   1.748 0.011 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.360 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.090 0.012 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
BeH beryllium monohydride rBeH 1.343   1.355 0.013 1 2
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
SiHCl3 Trichlorosilane rSiH 1.464   1.477 0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
C6H5OH phenol rCH 1.076   1.090 0.014 3 10
P2H4 H2PPH2 rPH 1.417   1.431 0.014 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.812 0.014 1 4
LiOH lithium hydroxide rLiO 1.582   1.596 0.014 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.494 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.940 0.014 1 2
MgS magnesium sulfide rMgS 2.143   2.157 0.015 1 2
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
GeH germylidene rHGe 1.588   1.603 0.015 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.526 0.015 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.015 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.398 0.016 1 4
BF3 Borane, trifluoro- rBF 1.307   1.323 0.016 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.736 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
P2H4 H2PPH2 rPH 1.414   1.430 0.016 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.500 0.016 4 11
SH Mercapto radical rSH 1.341   1.358 0.017 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
PS phosphorus sulfide rP=S 1.900   1.917 0.017 1 2
HOCl hypochlorous acid rClO 1.691   1.708 0.017 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.370 0.017 5 10
D2 Deuterium diatomic rDD 0.742   0.759 0.017 1 2
H2 Hydrogen diatomic rHH 0.741   0.759 0.017 1 2
HD Deuterium hydride rDH 0.741   0.759 0.017 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.322 0.017 2 4
CCl2 dichloromethylene rCCl 1.711   1.729 0.017 1 2
C4H10O Methyl propyl ether rCH 1.086   1.104 0.018 1 4
LiO lithium oxide rLiO 1.688   1.706 0.018 1 2
BH Boron monohydride rBH 1.232   1.251 0.018 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.778 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.824 0.020 5 8
BeCl beryllium chloride rBeCl 1.797   1.817 0.020 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.287 0.020 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.794 0.020 1 3
BrO Bromine monoxide rOBr 1.718   1.738 0.021 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.518 0.021 1 2
CCl carbon monochloride rCCl 1.649   1.670 0.021 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.832 0.022 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.111 0.023 2 5
SiH Silylidyne rSiH 1.520   1.543 0.023 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.953 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
C4H4N2 Pyridazine rCH 1.064   1.089 0.025 1 5
C2H Ethynyl radical rCH 1.047   1.072 0.025 1 3
S2 Sulfur diatomic rS=S 1.889   1.915 0.026 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.655 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.057 0.028 1 2
AlH aluminum monohydride rAlH 1.648   1.676 0.028 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.532 0.028 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.751 0.030 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.804 0.030 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.540 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.649 0.031 1 2
SCl sulfur monochloride rSCl 1.975   2.006 0.031 1 2
SSO Disulfur monoxide rS=S 1.884   1.916 0.031 2 3
PO Phosphorus monoxide rP=O 1.476   1.507 0.031 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.156 0.032 1 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.769 0.033 1 2
SO Sulfur monoxide rS=O 1.481   1.516 0.035 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.780 0.035 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.056 0.035 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.612 0.035 1 5
MgOH magnesium hydroxide rMgO 1.767   1.803 0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.094 0.036 12 13
BeF Beryllium monofluoride rBeF 1.361   1.397 0.036 1 2
B2 Boron diatomic rBB 1.590   1.627 0.037 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.202 0.038 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.059 0.039 1 2
AlC Aluminum carbide rC=Al 1.955   1.994 0.039 1 2
SSO Disulfur monoxide rS=O 1.456   1.495 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.090 0.040 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.061 0.041 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.571 0.041 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.454 0.041 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.074 0.041 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.457 0.043 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.600 0.046 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.581 0.047 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.737 0.048 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.484 0.053 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.054 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.455 0.055 2 3
SiF silicon monofluoride rSiF 1.604   1.661 0.057 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.700 0.059 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.646 0.060 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.467 0.063 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.194 0.064 1 2
Li2 Lithium diatomic rLiLi 2.673   2.750 0.077 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.689 0.091 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.301 0.261 1 3
C3H3NO Oxazole rCH 1.075   1.387 0.312 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.405 0.318 1 2
359 molecules.