National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.E.5.

List of molecules with experimental electric quadrupole moments

Formula Name Qzz
H2 Hydrogen diatomic 0.52
NH3 Ammonia -2.32
H2O Water -0.13
HF Hydrogen fluoride 2.339164
PH3 Phosphine -2.1
HCl Hydrogen chloride 3.84257
C2H2 Acetylene 6.335116
C2H4 Ethylene 1.67
C2H6 Ethane -0.673
N2 Nitrogen diatomic -1.394
CO Carbon monoxide -2.839
H2CO Formaldehyde -0.06
O2 Oxygen diatomic -0.3096856
CH3F Methyl fluoride -1.4
NaF sodium fluoride -1.969317
CS carbon monosulfide 0.1
CH3Cl Methyl chloride 1.23
ClF Chlorine monofluoride 1.34
Cl2 Chlorine diatomic 3.0189
CH3Br methyl bromide 3.55
BrF Bromine monofluoride 0.91
CH3CCH propyne 4.82
C3H4 cyclopropene -0.4
CH2CCH2 allene 4.17
C3H6 Cyclopropane 1.6
CH2CHCH3 Propene -3.5
CH3CN Acetonitrile -1.8
CH3NC methyl isocyanide -2.7
C2H5N Aziridine 1.3
CH2CO Ketene -0.7
CH3CHO Acetaldehyde 1
C2H4O Ethylene oxide -4.3
CH3OCH3 Dimethyl ether -2
CHONH2 formamide -3.1
N2O Nitrous oxide -3.65
CO2 Carbon dioxide -4.278
HCOOH Formic acid 0.1
O3 Ozone 7.9
HCCF Fluoroacetylene 3.96
CH2CHF Ethene, fluoro- -2.9
C2H5F fluoroethane 0.7
CH2F2 Methane, difluoro- 1.9
F2O Difluorine monoxide 2.1
C2H4S Thiirane -0.5
CH3SCH3 Dimethyl sulfide -1.5
CS2 Carbon disulfide 2.56
OCS Carbonyl sulfide -0.584
SO2 Sulfur dioxide 1.02
ClCN chlorocyanogen -3.9
OCSe Carbonyl selenide -0.253
C4H6 Cyclobutene -0.3
C4H6 Methylenecyclopropane -0.2
C4H6 Bicyclo[1.1.0]butane 1.3
CH2CHCHO Acrolein -0.8
C3H6O Oxetane 2.6
CH3OCHO methyl formate 2.3
CHOCH2OH hydroxy acetaldehyde 1.8
CH2CF2 Ethene, 1,1-difluoro- 2.4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 3
CH3CHF2 Ethane, 1,1-difluoro- -2.7
CF2O Carbonic difluoride -3.7
BF3 Borane, trifluoro- 3.7774
CHF3 Methane, trifluoro- 3.6
PF3 Phosphorus trifluoride 24.1
C3H6S Thietane 3.2
C5H6 Bicyclo[2.1.0]pent-2-ene -0.8
C5H6 1,3-Cyclopentadiene 3.7
C5H8 1,3-Butadiene, 2-methyl- -5
C5H8 Cyclobutane, methylene- 2.3
C4H5N Pyrrole 6.6
C4H4O Furan 0.2
C4H6O Cyclobutanone 4.6
C2HF3 Trifluoroethylene 0.8
Si(CH3)4 tetramethylsilane 0
C4H4S Thiophene 1.7
SF4 Sulfur tetrafluoride -10.7
C6H6 Benzene -5.6
C6H8 1,3-Cyclohexadiene 3.2
C5H5N Pyridine -2.6
C6H5F Fluorobenzene -1.52