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 B1B95/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.519 -0.057 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.509 -0.051 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.199 -0.047 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.729 -0.047 1 2
C6H5OCH3 Anisole rCO 1.399   1.356 -0.043 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.494 -0.042 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.431 -0.041 6 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.478 -0.038 4 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.344 -0.033 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
LiO lithium oxide rLiO 1.688   1.657 -0.031 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.486 -0.028 3 9
C4H5NO 3-Methylisoxazole rCC 1.514   1.488 -0.026 1 8
CuH Copper monohydride rHCu 1.463   1.437 -0.026 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.480 -0.026 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
C9H8 Indene rCC 1.415 ±0.170 1.390 -0.025 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C7H16 heptane rCH 1.121 ±0.007 1.096 -0.025 1 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.192 -0.025 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.489 -0.024 9 10
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
C6H5OCH3 Anisole rCO 1.433   1.409 -0.024 7 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.508 -0.023 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.528 -0.023 9 12
C4H4N2 Succinonitrile rCC 1.561   1.538 -0.023 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.445 -0.022 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.347 -0.021 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.330 -0.020 3 5
F2 Fluorine diatomic rFF 1.412   1.393 -0.019 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.511 -0.019 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.478 -0.019 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.948 -0.019 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.499 -0.019 3 7
FO Oxygen monofluoride rFO 1.354   1.336 -0.018 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.427 -0.018 7 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.086 -0.018 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.092 -0.017 2 8
CH3ONO Methyl nitrite rNO 1.398   1.381 -0.017 2 6
O2+ diatomic oxygen cation rOO 1.116   1.100 -0.017 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.313 -0.016 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.354 -0.016 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.083 -0.016 1 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.459 -0.016 3 4
C5H8 Cyclopentene rCC 1.518   1.502 -0.016 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.334 -0.016 1 4
C3H4O Cyclopropanone rCC 1.575   1.560 -0.015 3 4
C3H6O Propylene oxide rCC 1.513   1.498 -0.015 2 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.330 -0.015 2 3
C2H Ethynyl radical rC#C 1.217   1.202 -0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.014 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.492 -0.014 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.498 -0.014 2 5
C5H5N Pyridine rC:C 1.400   1.386 -0.014 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.331 -0.014 1 2
F2O Difluorine monoxide rFO 1.405   1.392 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.495 -0.013 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
As2 Arsenic diatomic rAs#As 2.103   2.090 -0.012 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.428 -0.012 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.512 -0.012 1 3
C4H10O Methyl propyl ether rCO 1.413   1.401 -0.012 1 9
As4 Arsenic tetramer rAsAs 2.435   2.423 -0.012 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
C7H16 heptane rCC 1.534   1.523 -0.011 1 2
C4H4N2 Succinonitrile rCC 1.465   1.454 -0.011 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.554 -0.011 3 4
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.421 -0.011 8 10
HNO3 Nitric acid rNO 1.406   1.395 -0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.131 -0.011 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.177 -0.010 1 3
NF nitrogen fluoride rNF 1.317   1.307 -0.010 1 2
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.171 -0.009 1 3
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH2O2 Dioxirane rCO 1.388 ±0.004 1.378 -0.009 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.520 -0.009 7 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.106 -0.009 1 2
C4H10O Methyl propyl ether rCC 1.530   1.521 -0.009 5 13
CH3ONO Methyl nitrite rCO 1.437   1.428 -0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.508 -0.009 1 3
C4H6O Cyclobutanone rCC 1.556   1.548 -0.008 3 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.194 -0.008 2 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.092 -0.008 5 11
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.886 -0.008 1 2
C4H10O Ethoxy ethane rCC 1.517   1.509 -0.008 2 4
CN Cyano radical rC#N 1.172   1.164 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
CH3CH2CHO Propanal rCC 1.509   1.501 -0.008 2 3
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CaH Calcium monohydride rHCa 2.003 ±0.000 1.995 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.080 -0.007 11 12
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
ClCN chlorocyanogen rC#N 1.161   1.154 -0.007 2 3
CH3CH2CHO Propanal rCC 1.523   1.516 -0.007 1 2
CP Carbon monophosphide rC#P 1.562   1.555 -0.007 1 2
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
C6H5OH phenol rC:C 1.398   1.391 -0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.575 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.459 -0.007 2 3
PN Phosphorus mononitride rP#N 1.491   1.484 -0.007 1 2
C4H10O Methyl propyl ether rCH 1.107   1.100 -0.007 10 11
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
SiC silicon monocarbide rC-Si 1.722   1.715 -0.007 1 2
SiN Silicon nitride rSiN 1.575   1.568 -0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.171 -0.006 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.469 -0.006 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.467 -0.006 1 3
CCl2O Phosgene rC=O 1.177   1.170 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.094 -0.006 3 6
N2 Nitrogen diatomic rN#N 1.098   1.092 -0.006 1 2
CH2NN diazomethane rN=N 1.139   1.133 -0.006 2 3
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.084 -0.006 1 7
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.529 -0.006 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.089 -0.006 5 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.508 -0.006 1 4
C6H5OH phenol rCO 1.364   1.358 -0.006 1 7
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CH3OCHO methyl formate rCO 1.437   1.431 -0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
C2H2 Acetylene rC#C 1.203   1.198 -0.005 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.311 -0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.921 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.077 -0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.523 -0.005 1 3
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.005 1 2
C6H12 Cyclohexane rCH 1.101   1.097 -0.005 1 7
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.466 -0.005 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.411 -0.005 1 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.073 -0.005 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.079 -0.004 5 6
BO boron monoxide rB=O 1.205   1.200 -0.004 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.084 -0.004 2 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.471 -0.004 1 2
HS+ sulfur monohydride cation rHS 1.374   1.370 -0.004 1 2
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
CH2CO Ketene rC=O 1.162   1.158 -0.004 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
C4H10O Ethoxy ethane rCO 1.411   1.407 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.822 -0.003 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.093   1.090 -0.003 5 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.125 -0.003 1 2
C4H10O Methyl propyl ether rCC 1.516   1.513 -0.003 10 13
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.335 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
BeS beryllium sulfide rBe=S 1.742   1.739 -0.002 1 2
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
HNCO Isocyanic acid rC=O 1.164   1.162 -0.002 3 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.549 -0.002 3 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.098 -0.002 1 11
CuF Copper monofluoride rCuF 1.745 ±0.000 1.743 -0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.089 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.461 -0.002 2 3
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.336 -0.001 3 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.916 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C5H5N Pyridine rC:C 1.390   1.389 -0.001 3 5
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.087 -0.001 5 6
C4H10O Ethoxy ethane rCH 1.092   1.091 -0.001 4 10
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
CuO Copper Monoxide rCuO 1.724 ±0.000 1.724 -0.001 1 2
CH3OCHO methyl formate rCO 1.334   1.333 -0.001 2 3
C4H10O Methyl propyl ether rCH 1.094   1.093 -0.001 13 14
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.291 -0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.000 1 2
CH3OCHO methyl formate rCH 1.086   1.086 -0.000 1 5
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
CH3CH2SH ethanethiol rCH 1.090   1.090 -0.000 2 7
C3H4O Methylketene rCH 1.083   1.083 -0.000 2 5
C10H8 naphthalene rC:C 1.410   1.410 -0.000 2 3
C4H10O Methyl propyl ether rCH 1.099   1.099 -0.000 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 8
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 -0.000 2 6
C4H6O Cyclobutanone rCC 1.527   1.527 -0.000 2 3
C6H12 Cyclohexane rCH 1.093   1.093 -0.000 1 13
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.470 -0.000 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.516 0.000 10 13
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
C4H10O Methyl propyl ether rCH 1.091   1.091 0.000 5 8
C4H10O Methyl propyl ether rCO 1.408   1.408 0.000 9 10
C2H5F fluoroethane rCC 1.505 ±0.007 1.505 0.000 1 2
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
C2H5N Aziridine rCH 1.083   1.083 0.000 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.092 0.000 3 9
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
C4H6 Cyclobutene rCH 1.083   1.083 0.000 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 0.000 2 6
CS carbon monosulfide rC#S 1.535   1.535 0.000 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 0.000 1 2
C4H10O Ethoxy ethane rCH 1.090   1.090 0.000 4 12
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.422 0.000 5 14
C3H7SH 1-Propanethiol rCH 1.090   1.091 0.001 8 10
PS phosphorus sulfide rP=S 1.900   1.901 0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.267 0.001 1 2
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.425 0.001 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.403 0.001 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.329 0.001 2 6
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
C3H3NO Oxazole rCO 1.357   1.359 0.001 1 5
C3H7SH 1-Propanethiol rCH 1.092   1.093 0.001 5 7
CH2NN diazomethane rHC 1.075   1.076 0.001 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.001 2 7
SiHCl3 Trichlorosilane rSiH 1.464   1.465 0.001 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.096 0.001 1 2
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
P2H4 H2PPH2 rPH 1.417   1.419 0.002 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.002 1 3
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.495 0.002 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.169 0.003 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.793 0.003 1 3
BS boron sulfide rBS 1.609   1.612 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.460 0.003 2 5
MgO magnesium oxide rMgO 1.749   1.752 0.003 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.085 0.003 2 8
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.494 0.004 8 14
P2H4 H2PPH2 rPH 1.414   1.418 0.004 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.929 0.004 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.599 0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.724 0.004 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.502 0.005 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.768 0.005 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.935 0.005 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.515 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 5
C5H8 Spiropentane rCC 1.470   1.475 0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
H2Se Hydrogen selenide rHSe 1.460   1.466 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.092 0.006 3 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.930 0.006 1 3
HS Mercapto radical rSH 1.341   1.347 0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.482 0.006 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.726 0.006 1 2
C3H4O Methylketene rCH 1.083   1.089 0.006 3 6
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.281 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
NH Imidogen rNH 1.036   1.043 0.007 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.100 0.007 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.086 0.007 3 9
CH3NHCH3 Dimethylamine rCH 1.084   1.091 0.007 3 9
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.518 0.007 1 2
AlS Aluminum sulfide rAlS 2.029   2.036 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
C2 Carbon diatomic rC=C 1.243   1.250 0.008 1 2
CaCl calcium monochloride rClCa 2.437   2.444 0.008 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.356 0.008 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.660 0.008 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.088 0.008 1 9
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.605 0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
HI Hydrogen iodide rHI 1.609 ±0.000 1.618 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.950 0.010 1 3
AlN Aluminum nitride rN#Al 1.786   1.796 0.010 1 2
BeCl beryllium monochloride rBeCl 1.797   1.807 0.010 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.519 0.010 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.010 1 2
C3H7N Cyclopropylamine rCH 1.080   1.090 0.010 1 2
BH Boron monohydride rBH 1.232   1.243 0.010 1 2
GeH germylidene rHGe 1.588   1.599 0.011 1 2
C3O2 Carbon suboxide rC=O 1.146   1.157 0.011 2 4
SiH+ silicon monohydride cation rHSi 1.504   1.515 0.011 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.588 0.011 1 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.317 0.012 2 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
HOBr Hypobromous acid rBrO 1.834   1.846 0.012 2 3
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
CCl2O Phosgene rCCl 1.737   1.749 0.013 2 3
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.063 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.033 0.013 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.367 0.014 5 10
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.426 0.014 1 2
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.498 0.014 4 11
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.066 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.014 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.429 0.015 1 2
SSO Disulfur monoxide rS=S 1.884   1.899 0.015 2 3
PO- phosphorus monoxide anion rOP 1.540   1.555 0.015 1 2
NaLi lithium sodium rLiNa 2.889   2.904 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.522 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.906 0.017 1 2
AlO Aluminum monoxide rAlO 1.618   1.635 0.017 1 2
CCl2 dichloromethylene rCCl 1.711   1.728 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
CCl carbon monochloride rCCl 1.649   1.668 0.019 1 2
Br2 Bromine diatomic rBrBr 2.281   2.300 0.019 1 2
AlH aluminum monohydride rAlH 1.648   1.667 0.019 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.818 0.020 1 4
SiH3F monofluorosilane rSiF 1.595   1.615 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.575 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.523 0.021 1 2
BrO Bromine monoxide rOBr 1.718   1.740 0.022 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.635 0.023 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.043 0.023 1 2
SF Monosulfur monofluoride rSF 1.599   1.623 0.023 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.524 0.023 1 2
SiF silicon monofluoride rSiF 1.604   1.628 0.023 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.454 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.798 0.024 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.154 0.024 1 2
HOCl hypochlorous acid rClO 1.691   1.715 0.024 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
MgOH magnesium hydroxide rMgO 1.767   1.791 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.621 0.025 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.559 0.025 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.770 0.025 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.692 0.026 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.027 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.557 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.002 0.027 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.919 0.027 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.192 0.029 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.675 0.029 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.088 0.030 12 13
ClFO3 Perchloryl fluoride rCl=O 1.400   1.430 0.030 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.790 0.031 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.157 0.033 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.619 0.034 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.662 0.034 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.022 0.034 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.580 0.035 1 4
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.439 0.035 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.676 0.035 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.575 0.036 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.750 0.037 1 4
Li2 Lithium diatomic rLiLi 2.673   2.715 0.042 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.765 0.044 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.666 0.063 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.681 0.083 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.264 0.224 1 3
C3H3NO Oxazole rCH 1.075   1.381 0.306 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.399 0.312 1 2
443 molecules.