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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-78.351044
Energy at 298.15K-78.354163
HF Energy-78.061670
Nuclear repulsion energy33.418753
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 MP2/TZVP
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 3210 3043 0.00 209.12 0.14 0.25
2 Ag 1692 1604 0.00 7.81 0.02 0.03
3 Ag 1396 1323 0.00 27.03 0.32 0.49
4 Au 1064 1008 0.00 0.00 0.75 0.86
5 B1u 3193 3027 11.64 0.00 0.02 0.05
6 B1u 1497 1419 7.30 0.00 0.00 0.00
7 B2g 765 725 0.00 0.54 0.75 0.86
8 B2u 3309 3136 20.27 0.00 0.46 0.63
9 B2u 836 792 0.41 0.00 0.00 0.00
10 B3g 3282 3111 0.00 104.75 0.75 0.86
11 B3g 1247 1182 0.00 0.67 0.75 0.86
12 B3u 958 908 104.71 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11223.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10639.1 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 MP2/TZVP
ABC
4.91322 1.00690 0.83564

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.923 1.230
H4 0.000 -0.923 1.230
H5 0.000 -0.923 -1.230
H6 0.000 0.923 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33161.08161.08162.10872.1087
C21.33162.10872.10871.08161.0816
H31.08162.10871.84513.07572.4608
H41.08162.10871.84512.46083.0757
H52.10871.08163.07572.46081.8451
H62.10871.08162.46083.07571.8451

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.466 C1 C2 H6 121.466
C2 C1 H3 121.466 C2 C1 H4 121.466
H3 C1 H4 117.069 H5 C2 H6 117.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability