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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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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 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
52.40 | 0.50 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
60.99 | 0.50 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
219.32 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.52 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
42.88 | J K-1 mol-1 | Gurvich |
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 |
A | B | C | reference | comment |
---|---|---|---|---|
4.82800 | 1.00120 | 0.82820 | 1966Herzberg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1196.648 | amu3Å6 | 5.47941577646045E-117 | gm3 cm6 |
Point Group D2h
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 |
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 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3390 | 1.0860 | 1.0860 | 2.1163 | 2.1163 | |
C2 | 1.3390 | 2.1163 | 2.1163 | 1.0860 | 1.0860 | |
H3 | 1.0860 | 2.1163 | 1.8579 | 2.4642 | 3.0860 | |
H4 | 1.0860 | 2.1163 | 1.8579 | 3.0860 | 2.4642 | |
H5 | 2.1163 | 1.0860 | 2.4642 | 3.0860 | 1.8579 | |
H6 | 2.1163 | 1.0860 | 3.0860 | 2.4642 | 1.8579 |
Experimental Bond Angles (degrees) from cartesians
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
Bond Type | Count |
---|---|
C=C | 1 |
H-C | 4 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H3 |
C1 | H4 |
C2 | H5 |
C2 | H6 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Ag | |
28700 | 3 | 1966Herzberg | 3A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.514 | 0.001 | 10.680 | webbook |
Proton Affinity | unc. | Product | reference | comment |
---|---|---|---|---|
680.5 | C2H5+ | webbook |
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 |
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 |
alpha | unc. | Reference |
---|---|---|
4.188 | 1997Oln/Can:59 |
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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