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Experimental data for C2H4- (Ethylene anion)

22 02 02 11 45
Other names
Acetene; Athylen; Bicarburretted hydrogen; Elayl; Ethene; Ethylene; Liquid ethyene; Olefiant gas;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H4/c1-2/h1-2H2 VGGSQFUCUMXWEO-UHFFFAOYSA-N C=C Ethene
State Conformation
1Ag D2H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 52.40 0.50 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 60.99 0.50 kJ mol-1 Gurvich
Entropy (298.15K) entropy 219.32   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.52   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 42.88   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Ag 3026   1972Van/Wri:251       CH2 s-stretch
2 Ag 1623   1972Van/Wri:251       CC stretch
3 Ag 1342   1972Van/Wri:251       CH2 scissors
4 Au 1023   1972Van/Wri:251       CH2 twist
5 B1u 2989   1972Van/Wri:251 13.5 0.7 1956Col/Mil:1266 sym was B3U CH2 s-stretch
6 B1u 1444   1972Van/Wri:251 9.8 0.1 1956Col/Mil:1266 sym was B3U CH2 sciss
7 B2g 940   1972Van/Wri:251       CH2 wag
8 B2u 3105   1972Van/Wri:251 24.9 0.6 1956Col/Mil:1266 CH2 a-stretch
9 B2u 826   1972Van/Wri:251 0.5   1956Col/Mil:1266 CH2 rock
10 B3g 3086   1972Van/Wri:251       sym was B1G CH2 a-stretch
11 B3g 1217   1972Van/Wri:251       sym was B1G CH2 rock
12 B3u 949   1972Van/Wri:251 79.8 0.8 1956Col/Mil:1266 sym was B1U CH2 wag

vibrational zero-point energy: 10784.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C2H4- (Ethylene anion).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
4.82800 1.00120 0.82820 1966Herzberg

Calculated rotational constants for C2H4- (Ethylene anion).
Product of moments of inertia moments of inertia
1196.648amu3Å6   5.47941577646045E-117gm3 cm6
Geometric Data
picture of Ethylene anion

Point Group D2h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.339   1 2 1966Herzberg
rCH 1.086   1 3 1966Herzberg
aHCH 117.6 3 1 4 1966Herzberg
aHCC 121.2 1 2 5 1966Herzberg

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6695
C2 0.0000 0.0000 -0.6695
H3 0.0000 0.9289 1.2321
H4 0.0000 -0.9289 1.2321
H5 0.0000 0.9289 -1.2321
H6 0.0000 -0.9289 -1.2321

Atom - Atom Distances bond lengths
Distances in Å
  C1 C2 H3 H4 H5 H6
C1   1.33901.08601.08602.11632.1163
C2 1.3390   2.11632.11631.08601.0860
H3 1.08602.1163   1.85792.46423.0860
H4 1.08602.11631.8579   3.08602.4642
H5 2.11631.08602.46423.0860   1.8579
H6 2.11631.08603.08602.46421.8579  

Calculated geometries for C2H4- (Ethylene anion).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 121.200 C1 C2 H6 121.200
C2 C1 H3 121.200 C2 C1 H4 121.200
H3 C1 H4 117.600 H5 C2 H6 117.600

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 1
H-C 4

Connectivity
Atom 1 Atom 2
C1 C2
C1 H3
C1 H4
C2 H5
C2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag
28700 3 1966Herzberg 3A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.514 0.001 10.680   webbook

Proton Affinity (kJ mol-1)
Proton Affinity unc. Product reference comment
680.5   C2H5+ webbook  
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Ag D2h True       0.000 NSRDS-NBS10   D2h 0 2
2 1 3A1 D2d True          
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C2H4- (Ethylene anion).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Ag D2h True -3.160 1.480 1.670 1994Maj/Lut:567 D2h 0 2
2 1 3A1 D2d True      

Calculated electric quadrupole moments for C2H4- (Ethylene anion).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
4.188   1997Oln/Can:59

Calculated electric dipole polarizability for C2H4- (Ethylene anion).

References
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squib reference DOI
1956Col/Mil:1266 RC Golike, IM Mills, WB Person, B Crawford Jr "Vibrational Intensities VI. Ethylene and Its Deuteroisotopes" J. Chem.Phys. 25(6) 1266, 1956 10.1063/1.1743191
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1972Van/Wri:251 D Van Lerberghe, IJ Wright, JL Duncan "High-Resolution Infrared Spectrum and Rotational Constants for Ethylene-H4" Journal of Molecular Spectroscopy 42, 251-273 (1972) 10.1016/0022-2852(72)90082-3
1994Maj/Lut:567 W Majer, P Lutzman, W Huttner "THE MOLECULAR ELECTRIC QUADRUPOLE TENSOR OF ETHENE FROM THE ROTATIONAL ZEEMAN-EFFECT OF CH2=CD2" Mol. Phys. 83(3) 567-578, 1994 10.1080/00268979400101431
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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