National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.515 -0.061 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.505 -0.055 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.197 -0.049 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.490 -0.046 1 5
C6H5OCH3 Anisole rCO 1.399   1.353 -0.046 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.429 -0.043 6 8
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.084 -0.042 3 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.476 -0.040 4 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.338 -0.039 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.524 -0.037 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.231 -0.034 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.482 -0.032 3 9
C4H5NO 3-Methylisoxazole rCC 1.514   1.484 -0.029 1 8
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.477 -0.028 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.084 -0.028 1 5
C9H8 Indene rCC 1.415 ±0.170 1.387 -0.028 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.485 -0.028 9 10
C7H16 heptane rCH 1.121 ±0.007 1.093 -0.028 1 8
C6H5OCH3 Anisole rCO 1.433   1.406 -0.027 7 8
ScH Scandium monohydride rScH 1.775 ±0.000 1.748 -0.027 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.190 -0.027 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.504 -0.027 1 2
C4H4N2 Succinonitrile rCC 1.561   1.534 -0.027 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.524 -0.027 9 12
CaC Calcium monocarbide rC#Ca 2.302   2.276 -0.026 1 2
C5H9N Pentanenitrile rCC 1.478   1.452 -0.026 4 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.442 -0.025 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.343 -0.025 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.326 -0.024 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.473 -0.024 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.572 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.088 -0.023 3 4
CH3ONO Methyl nitrite rNO 1.398   1.375 -0.023 2 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.495 -0.023 3 7
LiOH lithium hydroxide rOH 0.969   0.947 -0.023 1 3
FO Oxygen monofluoride rFO 1.354   1.332 -0.022 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.508 -0.022 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 1.981 -0.022 1 2
F2O Difluorine monoxide rFO 1.405   1.383 -0.022 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.083 -0.021 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.455 -0.020 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.425 -0.020 7 8
C5H8 Cyclopentene rCC 1.518   1.499 -0.019 2 4
C3H6O Propylene oxide rCC 1.513   1.494 -0.019 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.351 -0.019 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.310 -0.019 1 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.326 -0.019 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.331 -0.019 1 4
C3H4O Cyclopropanone rCC 1.575   1.556 -0.019 3 4
HNO3 Nitric acid rNO 1.406   1.387 -0.019 1 2
As2 Arsenic diatomic rAs#As 2.103   2.084 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
As4 Arsenic tetramer rAsAs 2.435   2.417 -0.018 1 2
C5H5N Pyridine rC:C 1.400   1.382 -0.018 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.494 -0.018 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
C2H Ethynyl radical rC#C 1.217   1.199 -0.017 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.489 -0.017 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.398 -0.017 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.398 -0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.202 -0.017 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.491 -0.017 2 6
O2+ diatomic oxygen cation rOO 1.116   1.100 -0.016 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.329 -0.016 1 2
HOBr Hypobromous acid rBrO 1.834   1.818 -0.016 2 3
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.298 -0.016 1 2
C7H16 heptane rCC 1.534   1.518 -0.016 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.509 -0.015 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.411 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.383 -0.015 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.550 -0.015 3 4
CH3ONO Methyl nitrite rCH 1.102   1.088 -0.014 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.014 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.638 -0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.128 -0.014 1 3
O2 Oxygen diatomic rO=O 1.208   1.194 -0.014 1 2
CH3ONO Methyl nitrite rCO 1.437   1.424 -0.013 1 2
N3 azide radical rNN 1.181   1.168 -0.013 1 2
C4H4N2 Succinonitrile rCC 1.465   1.452 -0.013 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.516 -0.013 7 10
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
C8H8 cubane rCH 1.097   1.084 -0.013 1 9
C3H3NO Oxazole rCO 1.357 ±0.003 1.345 -0.012 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
NF nitrogen fluoride rNF 1.317   1.305 -0.012 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.420 -0.012 8 10
N2O3 Dinitrogen trioxide rN=O 1.202   1.190 -0.012 2 4
CH3CH2CHO Propanal rCC 1.509   1.497 -0.012 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.428 -0.012 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
C4H6 Cyclobutene rCC 1.517   1.505 -0.012 1 3
CN Cyano radical rC#N 1.172   1.160 -0.012 1 2
CH2NN diazomethane rC=N 1.300   1.288 -0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.519 -0.012 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.930 -0.012 1 2
C6H5OH phenol rC:C 1.398   1.387 -0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.319 -0.011 1 2
HClO4 perchloric acid rOH 0.980   0.969 -0.011 3 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.358 -0.011 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.596 -0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.055 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.525 -0.011 1 2
C4H6O Cyclobutanone rCC 1.556   1.545 -0.011 3 5
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
C4H10O Ethoxy ethane rCC 1.517   1.506 -0.011 2 4
P2 Phosphorus diatomic rP#P 1.893   1.883 -0.011 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.391 -0.011 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.169 -0.011 1 3
CH3CH2CHO Propanal rCC 1.523   1.512 -0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.177 -0.010 1 3
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
ClCN chlorocyanogen rC#N 1.161   1.150 -0.010 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
C2H2O2 Ethanedial rCC 1.526   1.516 -0.010 1 2
CH2NN diazomethane rN=N 1.139   1.129 -0.010 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.077 -0.010 11 12
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.504 -0.010 1 4
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.010 1 2
N2 Nitrogen diatomic rN#N 1.098   1.088 -0.010 1 2
CP Carbon monophosphide rC#P 1.562   1.553 -0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.465 -0.010 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.378 -0.009 1 4
PN Phosphorus mononitride rP#N 1.491   1.482 -0.009 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.106 -0.009 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.091 -0.009 3 6
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.082 -0.009 3 9
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CH3ONO Methyl nitrite rN=O 1.182   1.173 -0.009 6 7
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.083 -0.009 2 7
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.465 -0.008 1 3
C2H2 Acetylene rC#C 1.203   1.194 -0.008 1 2
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.520 -0.008 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.408 -0.008 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.502 -0.008 2 3
C4H4N2 1,3-Diazine rCH 1.087   1.079 -0.008 1 7
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
C6H12 Cyclohexane rCH 1.101   1.093 -0.008 1 7
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.462 -0.008 1 5
BrO Bromine monoxide rOBr 1.718   1.710 -0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.074 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
SiN Silicon nitride rSiN 1.575   1.568 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.008 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.309 -0.007 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.070 -0.007 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.170 -0.007 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.705 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.767 -0.007 1 3
C4H10O Ethoxy ethane rCO 1.411   1.404 -0.007 1 2
C6H5OH phenol rCO 1.364   1.357 -0.007 1 7
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.803 -0.007 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.330 -0.007 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.079 -0.007 3 7
CH3NC methyl isocyanide rCH 1.094   1.088 -0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.074 -0.006 3 4
C3H6 Cyclopropane rCC 1.501   1.495 -0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
CCl2O Phosgene rC=O 1.177   1.170 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
HOCl hypochlorous acid rClO 1.691   1.685 -0.006 1 3
CH3OCHO methyl formate rCH 1.101   1.095 -0.006 3 8
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.819 -0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.160 -0.006 1 2
HS+ sulfur monohydride cation rSH 1.374   1.369 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.588 -0.006 1 2
BeS beryllium sulfide rBe=S 1.742   1.736 -0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.331 -0.006 3 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
SiC silicon monocarbide rCSi 1.722   1.716 -0.005 1 2
C5H5N Pyridine rC:C 1.390   1.385 -0.005 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.492 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.123 -0.005 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.687 -0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.458 -0.005 2 3
C4H8 cyclobutane rCH 1.093   1.088 -0.005 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.086 -0.005 2 5
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
PS phosphorus sulfide rP=S 1.900   1.895 -0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.329 -0.005 2 3
BO boron monoxide rB=O 1.205   1.200 -0.005 1 2
C4H6O Cyclobutanone rCC 1.527   1.522 -0.005 2 3
MgS magnesium sulfide rMgS 2.143   2.138 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
HNCO Isocyanic acid rC=O 1.164   1.159 -0.004 3 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.512 -0.004 10 13
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
CS carbon monosulfide rC#S 1.535   1.531 -0.004 1 2
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
C10H8 naphthalene rC:C 1.410   1.406 -0.004 2 3
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.466 -0.004 1 2
ClCN chlorocyanogen rCCl 1.629   1.625 -0.004 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.786 -0.004 1 3
LiOH lithium hydroxide rLiO 1.582   1.578 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.289 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
C6H12 Cyclohexane rCH 1.093   1.090 -0.003 1 13
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
C3H4O Methylketene rCH 1.083   1.080 -0.003 2 5
SO+ sulfur monoxide cation rO=S 1.424   1.421 -0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.922 -0.003 1 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
C4H4N2 1,3-Diazine rC:N 1.328   1.325 -0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.404 -0.003 2 3
C4H10O Ethoxy ethane rCH 1.100   1.097 -0.003 2 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.502 -0.003 1 2
C6H5OH phenol rCH 1.082   1.079 -0.003 4 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.087 -0.003 2 7
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.626 -0.003 1 2
C4H6 Cyclobutene rCH 1.083   1.080 -0.003 1 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.440 -0.003 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.087 -0.003 8 10
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
CHBr3 bromoform rCBr 1.924 ±0.005 1.922 -0.002 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.718 -0.002 2 5
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.089 -0.002 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.094 -0.002 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.762 -0.002 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.090 -0.002 5 7
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH3Br methyl bromide rCBr 1.934 ±0.000 1.932 -0.002 1 2
C6H5OH phenol rCH 1.084   1.082 -0.002 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.002 2 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.002 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
BH3 boron trihydride rBH 1.190   1.189 -0.001 1 2
P2H4 H2PPH2 rPH 1.417   1.416 -0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.165 -0.001 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
BS boron sulfide rBS 1.609   1.608 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.492 -0.001 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.456 -0.001 2 5
CH2NN diazomethane rCH 1.075   1.074 -0.001 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.001 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.001 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.079 -0.000 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 -0.000 2 6
LiO lithium oxide rLiO 1.688   1.688 -0.000 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.721 -0.000 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.393 -0.000 1 2
CH3CCH propyne rCH 1.060   1.060 -0.000 3 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 -0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 -0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 0.000 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.490 0.000 8 14
SF Monosulfur monofluoride rSF 1.599   1.600 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.000 1 3
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
OH Hydroxyl radical rOH 0.970   0.970 0.001 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.415 0.001 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.720 0.001 1 2
C5H8 Spiropentane rCC 1.470   1.471 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.596 0.001 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.464 0.002 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.416 0.002 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.080 0.002 3 8
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
NH Imidogen rNH 1.036   1.038 0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.023 0.002 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.643 0.002 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.512 0.002 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.126 0.002 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
CCl2O Phosgene rCCl 1.737   1.739 0.003 2 3
C2 Carbon diatomic rC=C 1.243   1.245 0.003 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.329 0.003 1 2
PO Phosphorus monoxide rP=O 1.476   1.479 0.003 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.089 0.003 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.278 0.003 1 2
SCl sulfur monochloride rSCl 1.975   1.978 0.003 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.346 0.003 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.261 0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.739 0.003 1 2
C3H4O Methylketene rCH 1.083   1.086 0.003 3 6
HS- mercapto anion rSH 1.343   1.347 0.003 1 2
H2Se Hydrogen selenide rSeH 1.460   1.463 0.003 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.801 0.003 1 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
CCl2 dichloromethylene rCCl 1.711   1.715 0.003 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.991 0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.003 1 2
HS Mercapto radical rSH 1.341   1.344 0.004 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.717 0.004 1 4
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
CCl carbon monochloride rCCl 1.649   1.653 0.004 1 2
SSO Disulfur monoxide rS=S 1.884   1.888 0.004 2 3
S2 Sulfur diatomic rS=S 1.889   1.893 0.004 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
PF5 Phosphorus pentafluoride rFP 1.577   1.581 0.004 1 5
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
C6H5OH phenol rCH 1.076   1.080 0.004 3 10
SSO Disulfur monoxide rS=O 1.456   1.461 0.005 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.656 0.005 1 2
BH Boron monohydride rBH 1.232   1.237 0.005 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.353 0.005 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.005 1 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.176 0.006 1 2
NH2CONH2 Urea rNH 0.998   1.003 0.006 4 8
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.897 0.006 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.019 0.006 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.321 0.006 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.517 0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.653 0.007 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.603 0.007 1 3
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.517 0.008 2 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.028 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.619 0.008 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.468 0.008 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
MgOH magnesium hydroxide rOH 0.940   0.948 0.008 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.314 0.009 2 4
AlS Aluminum sulfide rAlS 2.029   2.038 0.009 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.895 0.009 1 2
GeH germylidene rGeH 1.588   1.597 0.009 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.772 0.009 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.664 0.009 1 2
AlN Aluminum nitride rN#Al 1.786   1.796 0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.363 0.010 5 10
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.595 0.010 1 3
GeF Germanium monofluoride rFGe 1.745   1.755 0.010 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.494 0.010 4 11
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.785 0.010 1 2
PO- phosphorus monoxide anion rOP 1.540   1.550 0.010 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.676 0.011 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
AlO Aluminum monoxide rAlO 1.618   1.629 0.011 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.518 0.011 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.546 0.012 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.413 0.013 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.517 0.013 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.072 0.013 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.567 0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
NaLi lithium sodium rLiNa 2.889   2.903 0.014 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.514 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.940 0.014 1 2
C5H8O Cyclopentanone rCC 1.504   1.518 0.014 2 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.034 0.014 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.618 0.015 1 3
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.554 0.015 1 5
SiF silicon monofluoride rSiF 1.604   1.619 0.015 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.179 0.015 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.446 0.015 1 2
C4H4N2 Pyridazine rCH 1.064   1.080 0.016 1 5
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.706 0.017 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.105 0.017 2 7
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
AlH aluminum monohydride rAlH 1.648   1.666 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.630 0.019 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
MgOH magnesium hydroxide rMgO 1.767   1.787 0.020 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.424 0.020 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.767 0.020 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.676 0.022 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.154 0.024 1 2
B2 Boron diatomic rBB 1.590   1.615 0.025 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.556 0.026 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.085 0.027 12 13
ClFO3 Perchloryl fluoride rFCl 1.598   1.627 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.746 0.032 1 3
Li2 Lithium diatomic rLiLi 2.673   2.714 0.041 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.139 0.058 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
460 molecules.