return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > Electrostatics > Quadrupole OR FAQ Help > List > Ions, Dipoles, etc. > Quadrupole

Experimental Quadrupoles


Quadrupole components in D Å
Molecule name xx yy zz squib commment
H2CO Formaldehyde -0.270 0.330 -0.060 1974Hel/Hel(II/6) aa=-0.06+-0.16 bb=0.33+-E28 cc=-0.27+-0.2
HCOOH Formic acid -5.300 5.200 0.100 1984Gra/Gub x y switched from ref +-0.6, +-0.6, +-0.6
C6H6 Benzene 2.800 2.800 -5.600 1971Fly/Ben:225 Qzz=-5.6+-2.8 derived from C6H5F (1984Gra/Gub give -8.69+-0.5)
CH3Br methyl bromide -1.780 -1.780 3.550 1974Hel/Hel(II/6)
C2H6 Ethane 0.336 0.336 -0.673 2000Rus/Spa:867
C2H4 Ethylene -3.160 1.480 1.670 1994Maj/Lut:567
C2H2 Acetylene -3.168 -3.168 6.335 2003Gea/Har:697
CH3Cl Methyl chloride -0.615 -0.615 1.230 1984Gra/Gub 1.23+-0.82
CH3CCH propyne -2.410 -2.410 4.820 1974Hel/Hel(II/6)
CH2CHF Ethene, fluoro- -0.200 3.100 -2.900 1971Fly/Ben:225 Qxx=-0.2+-0.2 Qyy=3.1+-0.2, Qzz=-2.9+-0.3
CH3CN Acetonitrile 0.900 0.900 -1.800   +-1.2
CH3CHO Acetaldehyde -1.200 0.200 1.000 1971Fly/Ben:225 Qxx=-1.2+-1.5, Qyy=1.0+-0.9, Qzz=0.2+-1.8
CH2F2 Methane, difluoro- 2.200 -4.100 1.900 1984Gra/Gub -4.1+-0.4, 2.2+-0.6, 1.9+-0.3
CHONH2 formamide -0.300 3.400 -3.100 1971Fly/Ben:225 Qxx=3.4+-0.4, Qyy=-0.3+-0.5, Qzz=-3.1+-0.8
CS2 Carbon disulfide -1.280 -1.280 2.560 2004Ben/Sad:687
CH3SCH3 Dimethyl sulfide -1.700 3.200 -1.500 1984Gra/Gub +-0.8, +-0.5, +-0.5
C3H6 Cyclopropane -0.800 -0.800 1.600 1984Gra/Gub +-0.2
C2H4O Ethylene oxide 1.800 2.500 -4.300 1971Fly/Ben:225 Qxx=-4.3+-0.5, Qyy=2.5+-0.4, Qzz=1.8+-0.8
CH3CHF2 Ethane, 1,1-difluoro- 1.800 0.900 -2.700 1971Fly/Ben:225 Qxx=0.9+-0.8, Qyy=-2.7+-0.9, Qzz=1.8+-1.3
CH2CF2 Ethene, 1,1-difluoro- -1.500 -0.900 2.400 1971Fly/Ben:225 Qxx=2.4+-0.5, Qyy=-0.9+-0.4, Qzz=-1.5+-0.8
CHF3 Methane, trifluoro- -1.800 -1.800 3.600 1971Fly/Ben:225 3.6+-2.0 (1984Gra/Gub give 4.87+-0.02)
Si(CH3)4 tetramethylsilane 0.000 0.000 0.000   by symmetry
C5H8 1,3-Butadiene, 2-methyl- 1.700 3.300 -5.000 1971Fly/Ben:225 Qxx=1.7+-2.2, Qyy=3.3+-2.3, Qzz=-5.0+-3.2
CH2CHCHO Acrolein 3.300 -2.500 -0.800 1971Fly/Ben:225 Qxx=-2.5+-1.1, Qyy=3.3+-1.7, Qzz=-0.8+-2.2
CH3OCHO methyl formate 4.200 -6.500 2.300 1971Fly/Ben:225 Qxx=4.2+-0.9, Qyy=2.3+-0.8, Qzz=-6.5+-1.3
C4H5N Pyrrole -12.400 5.800 6.600 1971Fly/Ben:225 Qxx=6.6+-1.2, Qyy=5.8+-1.6, Qzz=-12.4+-2.5
C4H4O Furan -6.100 5.900 0.200 1971Fly/Ben:225 Qxx=0.2+-0.4,Qyy=5.9+-0.3,Qzz=-6.1+-0.4
C4H4S Thiophene -8.300 6.600 1.700 1971Fly/Ben:225 Qxx=1.7+-1.6, Qyy=6.6+-1.5, Qzz=-8.3+-2.2
C5H5N Pyridine -5.400 8.000 -2.600 1984Gra/Gub +-0.7, +-0.4, +-0.4
CH2CHCH3 Propene 0.600 2.900 -3.500 1971Fly/Ben:225 Qxx=0.6+-0.3, Qyy=2.9+-0.5, Qzz=-3.5+-0.7
CH3OCH3 Dimethyl ether -1.300 3.300 -2.000 1984Gra/Gub +-1.0, +-0.6, +-0.5
CO2 Carbon dioxide 2.139 2.139 -4.278 1998Gra/Imr:49 -14.27+-0.61 E-40 Cm^2
CHOCH2OH hydroxy acetaldehyde 3.800 -5.600 1.800 1971Fly/Ben:225
C2H5N Aziridine 1.300 -2.600 1.300 1971Fly/Ben:225 Qxx=-2.6+-0.6, Qyy=1.3+-0.6, Qzz=1.3+-0.6
C4H6 Bicyclo[1.1.0]butane -2.600 1.300 1.300 1971Fly/Ben:225 Qxx=1.3+-0.2 (my yy), Qyy=-2.6+-0.3(my xx), Qzz=1.3+-0.4 (my zz);
C3H6S Thietane -0.500 -2.700 3.200 1971Fly/Ben:225 Qxx=-2.7+-1.0, Qyy=3.2+-1.0, Qzz=-0.5+-1.6
C2H5F fluoroethane -2.000 1.300 0.700 1971Fly/Ben:225 Qxx=-2+-0.4, Qyy=1.3+-0.4, Qzz=0.7+-0.7
CF2O Carbonic difluoride 3.900 -0.200 -3.700 1971Fly/Ben:225 Qxx=-3.7+-.07, Qyy=-0.2+-0.5, Qzz=3.9+-1.1
C2HF3 Trifluoroethylene 2.700 -3.500 0.800 1971Fly/Ben:225 Qxx=-3.5+-0.4, Qyy=2.7+-0.4, Qzz=0.8+-0.5
C2H4S Thiirane -0.700 1.200 -0.500 1971Fly/Ben:225 Qxx=-0.5+-0.7, Qyy=1.2+-0.8, Qzz=-0.7+-0.7
C6H5F Fluorobenzene -5.820 7.340 -1.520 1984Gra/Gub +_0.62, +-0.48, +-0.36
CH2CCH2 allene -2.085 -2.085 4.170 1984Gra/Gub
CH2CO Ketene -3.100 3.800 -0.700 1971Fly/Ben:225 Qxx=-0.7+-0.3, Qyy=3.8+-0.4, Qzz=-3.1+-0.4
OCS Carbonyl sulfide 0.292 0.292 -0.584 2004Ben/Sad:687
C3H6O Oxetane 2.300 -4.900 2.600 1971Fly/Ben:225 Qxx=-4.9+-0.5, Qyy=2.3+-0.7, Qzz=2.6+-1.0
ClCN chlorocyanogen 1.950 1.950 -3.900 1974Hel/Hel(II/6)
C5H6 1,3-Cyclopentadiene -5.100 1.400 3.700 1971Fly/Ben:225 Qxx=3.7+-0.4,Qyy=1.4+-0.4,Qzz=-5.1+-0.5
C6H8 1,3-Cyclohexadiene -5.900 2.700 3.200 1971Fly/Ben:225 Qxx=3.2+-2.8, Qyy=2.7+-2.8, Qzz=-5.9+-3.8
CH3F Methyl fluoride 0.700 0.700 -1.400 1971Fly/Ben:225 +-1.1
CH3NC methyl isocyanide -1.350 -1.350 -2.700 1971Fly/Ben:225 -2.7+-1.6
CO Carbon monoxide 1.420 1.420 -2.839 1998Gra/Imr:49 -9.47+-0.15 E-40 Cm^2
C4H6 Cyclobutene -1.300 1.600 -0.300 1971Fly/Ben:225 Qxx=-0.3+-0.6, Qyy=1.6+-0.7, Qzz=-1.3+-1.0
C5H8 Cyclobutane, methylene- -1.200 -1.100 2.300 1971Fly/Ben:225 Qxx=-1.2+-1.1, Qyy=-1.1+-2.0, Qzz=2.3+-2.4
C4H6O Cyclobutanone 4.800 -9.400 4.600 1971Fly/Ben:225 Qxx=-9.4+-1.2, Qyy=4.6+-1.1, Qzz=4.8+-1.7
H2 Hydrogen diatomic -0.260 -0.260 0.520 1963Orc:605
OCSe Carbonyl selenide 0.127 0.127 -0.253 1993Kle/Sut:968
C2H2F2 Ethene, 1,2-difluoro-, (Z)- -1.700 -1.300 3.000 1971Fly/Ben:225 Qxx=-1.7+-0.4, Qyy=3+-0.3, Qzz=-1.3+-0.5
HCCF Fluoroacetylene -1.980 -1.980 3.960 1971Fly/Ben:225 3.96 +- 0.14
C3H4 cyclopropene -2.000 2.400 -0.400 1971Fly/Ben:225 Qxx=-0.4+-0.4, Qyy=2.4+-0.3, Qzz=-2.0+-0.6
CS carbon monosulfide -0.050 -0.050 0.100   0.096064248+3.026023805
C5H6 Bicyclo[2.1.0]pent-2-ene -1.900 2.700 -0.800 1971Fly/Ben:225 Qxx=-1.9+-1.5, Qyy=2.7+-1.7, Qzz=-0.8+-2.4
C4H6 Methylenecyclopropane -0.700 0.900 -0.200 1971Fly/Ben:225 Qxx=-0.7+-0.5, Qyy=0.9+-0.6, Qzz=-0.2+-0.9, axes don't match
SO2 Sulfur dioxide 3.860 -4.910 1.020 1984Gra/Gub Qxx=3.86+-0.06, -4.91+-0.10, 1.02+-0.03
BF3 Borane, trifluoro- -1.889 -1.889 3.777 1998Gra/Imr:49 12.6+-0.7 E-40 Cm^2
HCl Hydrogen chloride -1.921 -1.921 3.843 1974Hel/Hel(II/6)
HF Hydrogen fluoride -1.170 -1.170 2.339 1974Hel/Hel(II/6)
NH3 Ammonia 1.160 1.160 -2.320 1974Hel/Hel(II/6)
NaF sodium fluoride 0.985 0.985 -1.969 1974Hel/Hel(II/6) -1.969317079+_0.720481858
N2 Nitrogen diatomic 0.697 0.697 -1.394 1998Gra/Imr:49 -4.65+-0.08 E-40 Cm^2
H2O Water -2.500 2.630 -0.130 1974Hel/Hel(II/6) aa=2.63+-0.02 bb=-0.13+-E28 cc=-2.5+-0.02
O2 Oxygen diatomic 0.155 0.155 -0.310 2014Cou/Nto:41 +- 0.0080944
Cl2 Chlorine diatomic -1.509 -1.509 3.019 1998Gra/Imr:49 10.07+-0.16 E-40 Cm^2
F2O Difluorine monoxide -1.600 -0.500 2.100 1974Hel/Hel(II/6) aa=-1.6+-1.4 bb=2.1+-E28 cc=-0.5+-1.9
PF3 Phosphorus trifluoride -12.050 -12.050 24.100 1974Hel/Hel(II/6)
SF4 Sulfur tetrafluoride 0.600 10.100 -10.700 1974Hel/Hel(II/6) aa=-10.7+-2.8 bb=0.6+-3.1 cc=10.1+-4.4
ClF Chlorine monofluoride -0.670 -0.670 1.340   1.34+-1.0
PH3 Phosphine 1.050 1.050 -2.100 1971Fly/Ben:225 -2.1 +- 1.0
N2O Nitrous oxide 1.830 1.830 -3.650 1974Hel/Hel(II/6)
O3 Ozone 9.200 -17.100 7.900 1974Hel/Hel(II/6) aa=-17.1+-5.2 bb=9.2+-E28 cc=7.9+-7.9
BrF Bromine monofluoride -0.460 -0.460 0.910 1974Hel/Hel(II/6) 0.91+-1.01

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1963Orc:605 RH Orcutt "Influence of Molecular Quadrupole Moments on the Second Virial Coefficient" J. Chem. Phys. 39(3), 605, 1963 10.1063/1.1734300
1971Fly/Ben:225 WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250 10.1080/00268977100100221
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.  
1984Gra/Gub CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984  
1993Kle/Sut:968 A Klesing, DH Sutter "The Rotational Zeeman Effect of Carbonylselenide, OCSe, its Molecular Electric Quadrupole Moment, and the Effects of the C=Se Stretching and Bending Vibration; A High Resolution Microwave Fourier Transform Study" Z. Naturforsch. 48a, 968-986 (1993)  
1998Gra/Imr:49 C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 10.1080/002689798169429
2000Rus/Spa:867 AJ Russell, MA Spackman, "An ab initio study of vibrational corrections to the electrical properties of ethane" Mol. Phys. 2000, 98, 867-874 10.1080/00268970050025475
2003Gea/Har:697 DJ Gearhart, JF Harrison, KLC Hunt "Molecular Quadrupole Moments of HCCH, FCCF, and ClCCCl" Int. J. Quantum Chemistry 95, 697-705, 2003 10.1002/qua.10586
2004Ben/Sad:687 Z Benkova, AJ Sadlej "Electric Moments of carbon dichalcogenides" Molecular Physics, 10 April 2004, Vol 102 No 7 687-699 10.1080/00268970410001698919
2014Cou/Nto:41 VW Couling, SS Ntombela "The electric quadrupole moment of O2" Chem. Phys. Lett. 614 (2014) 41-44 10.1016/j.cplett.2014.09.006

Got a better number? Please email us at cccbdb@nist.gov