return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at B3LYPultrafine/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
ScH Scandium monohydride rScH 1.775 ±0.000 1.748 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.108 -0.024 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.577 -0.019 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.249 -0.016 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.499 -0.014 9 10
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.340 -0.010 3 5
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.319 -0.010 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.743 -0.010 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.525 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.209 -0.008 2 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
C10H8 Azulene rC:C 1.414   1.408 -0.006 7 9
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.315 -0.006 1 2
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.671 -0.005 1 2
NaLi lithium sodium rLiNa 2.889   2.884 -0.005 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.647 -0.004 1 2
C5H5N Pyridine rC:C 1.400   1.396 -0.004 2 5
CH2NN diazomethane rC=N 1.300   1.296 -0.004 1 2
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
CH3COCl Acetyl Chloride rCC 1.506   1.503 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
CH3ONO Methyl nitrite rNO 1.398   1.396 -0.002 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
F2 Fluorine diatomic rFF 1.412   1.411 -0.001 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
HS+ sulfur monohydride cation rSH 1.374   1.373 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.414 -0.001 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.972 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.102 0.000 1 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
BN boron nitride rB=N 1.325   1.325 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
HeH+ Helium hydride cation rHHe 0.790   0.791 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.509 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.359 0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.002 2 9
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
H2Se Hydrogen selenide rSeH 1.460   1.462 0.002 1 2
C10H8 Azulene rC:C 1.398   1.400 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.352 0.002 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.102 0.003 1 6
N2O3 Dinitrogen trioxide rN=O 1.142   1.145 0.003 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
N3 azide radical rNN 1.181   1.184 0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.334 0.003 1 2
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
PN Phosphorus mononitride rP#N 1.491   1.494 0.003 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.373 0.003 1 5
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C4H6 Cyclobutene rCH 1.083   1.086 0.003 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
C10H8 Azulene rCH 1.080   1.083 0.004 9 17
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.374 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.004 5 8
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 2 6
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.515 0.005 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.334 0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 4 7
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.660 0.005 1 2
BH Boron monohydride rBH 1.232   1.237 0.005 1 2
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.097 0.005 1 3
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.087 0.005 2 8
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.020 0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.164 0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.121 0.006 1 2
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.516 0.006 2 3
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.531 0.006 1 3
CH2NN diazomethane rN=N 1.139   1.145 0.006 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.469 0.006 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.007 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
CCl2O Phosgene rC=O 1.177   1.183 0.007 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.209 0.007 2 4
CH3ONO Methyl nitrite rCO 1.437   1.444 0.007 1 2
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
C10H8 Azulene rCH 1.083   1.090 0.007 5 15
FO Oxygen monofluoride rFO 1.354   1.361 0.007 1 2
C10H8 Azulene rCH 1.081   1.089 0.007 1 11
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.560 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
C5H5N Pyridine rC:C 1.390   1.398 0.008 3 5
O2 Oxygen diatomic rO=O 1.208   1.215 0.008 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.352 0.008 2 3
F2O Difluorine monoxide rFO 1.405   1.413 0.008 1 2
CH3OCHO methyl formate rCO 1.437   1.445 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.086 0.008 3 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.950 0.008 1 2
CH3OCHO methyl formate rCO 1.334   1.342 0.008 2 3
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
CH Methylidyne rCH 1.120   1.128 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
C4H8O2 Ethyl acetate rCO 1.345   1.353 0.008 2 3
GeH germylidene rGeH 1.588   1.597 0.009 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.430 0.009 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
HO2 Hydroperoxy radical rOH 0.971   0.980 0.010 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.010 1 3
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.022 0.010 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.683 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.540 0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
HNCO Isocyanic acid rC=O 1.164   1.175 0.011 3 4
BF Boron monofluoride rBF 1.267 ±0.000 1.278 0.011 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.928 0.011 1 2
SiH2F2 difluorosilane rSiH 1.462   1.473 0.011 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.471 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
HS Mercapto radical rSH 1.341   1.353 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.013 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.470 0.013 2 5
HS- mercapto anion rSH 1.343   1.356 0.013 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.939 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
PH phosphorus monohydride rPH 1.422   1.435 0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.415 0.013 1 4
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.421 0.014 2 3
CF Fluoromethylidyne rCF 1.276   1.290 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
BF3 Borane, trifluoro- rBF 1.307   1.321 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.015 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.015 1 3
C10H8 Azulene rC:C 1.484   1.500 0.016 7 8
SiH+ silicon monohydride cation rSiH 1.504   1.520 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.656 0.016 1 2
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.663 0.016 1 2
SiH Silylidyne rSiH 1.520   1.537 0.016 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.729 0.017 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.095 0.018 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.625 0.018 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.614 0.019 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.348 0.019 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.486 0.019 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.481 0.019 1 2
LiO lithium oxide rLiO 1.688   1.708 0.020 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.371 0.020 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.444 0.020 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.616 0.020 1 2
MgH magnesium monohydride rMgH 1.730   1.750 0.021 1 2
LiOH lithium hydroxide rLiO 1.582   1.602 0.021 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.923 0.023 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.743 0.023 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.792 0.025 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.195 0.025 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.378 0.025 1 2
GeO Germanium monoxide rOGe 1.625   1.650 0.026 1 2
CCl2O Phosgene rCCl 1.737   1.762 0.026 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.493 0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.816 0.026 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.193 0.027 1 2
AlC Aluminum carbide rC=Al 1.955   1.982 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.726 0.028 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.963 0.029 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.606 0.029 1 5
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.390 0.029 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.828 0.030 1 4
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.792 0.030 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.885 0.030 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.127 0.031 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.083 0.032 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.810 0.033 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.769 0.033 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.190 0.033 1 2
BrO Bromine monoxide rOBr 1.718   1.751 0.033 1 2
SSO Disulfur monoxide rS=O 1.456   1.489 0.033 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.034 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.067 0.034 1 4
SO Sulfur monoxide rS=O 1.481   1.516 0.035 1 2
CCl2 dichloromethylene rCCl 1.711   1.746 0.035 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.794 0.035 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.782 0.035 1 3
SiH3F monofluorosilane rSiF 1.595   1.632 0.037 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.333 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.923 0.038 2 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.310 0.038 1 2
S2 Sulfur diatomic rS=S 1.889   1.928 0.039 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.573 0.039 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.282 0.040 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.771 0.040 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.651 0.041 1 2
GeF Germanium monofluoride rFGe 1.745   1.787 0.041 1 2
SF Monosulfur monofluoride rSF 1.599   1.641 0.042 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.670 0.042 1 2
Br2 Bromine diatomic rBrBr 2.281   2.323 0.042 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.474 0.043 1 2
SiF silicon monofluoride rSiF 1.604   1.647 0.043 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.105 0.043 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.709 0.044 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.635 0.045 1 2
PF2 Phosphorus difluoride rPF 1.579   1.625 0.045 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.821 0.046 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.183 0.047 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.114 0.047 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.644 0.048 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.695 0.049 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.941 0.049 1 2
SCl sulfur monochloride rSCl 1.975   2.026 0.051 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.111 0.053 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.768 0.054 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.599 0.054 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.067 0.054 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.044 0.057 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.600 0.061 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.775 0.062 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.147 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.688 0.085 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.720 0.127 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.450 0.149 1 2
CaO Calcium monoxide rOCa 1.822   2.053 0.231 1 2
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
342 molecules.