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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-78.512446
Energy at 298.15K-78.515619
HF Energy-78.412353
Nuclear repulsion energy33.389832
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3172 3172 0.00 194.13 0.16 0.27
2 Ag 1699 1699 0.00 7.97 0.01 0.02
3 Ag 1391 1391 0.00 31.56 0.38 0.55
4 Au 1073 1073 0.00 0.00 0.00 0.00
5 B1u 3155 3155 21.03 0.00 0.00 0.00
6 B1u 1494 1494 9.26 0.00 0.00 0.00
7 B2g 945 945 0.00 1.26 0.75 0.86
8 B2u 3261 3261 34.28 0.00 0.48 0.65
9 B2u 844 844 0.84 0.00 0.46 0.00
10 B3g 3233 3233 0.00 128.66 0.75 0.86
11 B3g 1257 1257 0.00 0.60 0.75 0.86
12 B3u 972 972 110.16 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11247.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11247.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-311G*
ABC
4.91904 1.00482 0.83438

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.922 1.235
H4 0.000 -0.922 1.235
H5 0.000 -0.922 -1.235
H6 0.000 0.922 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33071.08401.08402.11252.1125
C21.33072.11252.11251.08401.0840
H31.08402.11251.84403.08302.4707
H41.08402.11251.84402.47073.0830
H52.11251.08403.08302.47071.8440
H62.11251.08402.47073.08301.8440

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.726 C1 C2 H6 121.726
C2 C1 H3 121.726 C2 C1 H4 121.726
H3 C1 H4 116.548 H5 C2 H6 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability