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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-78.404529
Energy at 298.15K-78.407697
HF Energy-78.064692
Nuclear repulsion energy33.409974
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/aug-cc-pVTZ
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 3192 3042 0.00 218.17 0.08 0.15
2 Ag 1678 1599 0.00 21.20 0.01 0.01
3 Ag 1380 1315 0.00 34.37 0.19 0.33
4 Au 1047 998 0.00 0.00 0.00 0.00
5 B1u 3173 3023 9.54 0.00 0.08 0.15
6 B1u 1479 1409 8.83 0.00 0.02 0.03
7 B2g 946 901 0.00 2.00 0.75 0.86
8 B2u 3289 3134 13.08 0.00 0.75 0.86
9 B2u 823 785 0.00 0.00 0.72 0.84
10 B3g 3261 3107 0.00 103.39 0.75 0.86
11 B3g 1245 1186 0.00 0.15 0.75 0.86
12 B3u 976 930 91.77 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11243.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10713.8 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/aug-cc-pVTZ
ABC
4.90423 1.00641 0.83505

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.923 1.229
H4 0.000 -0.923 1.229
H5 0.000 -0.923 -1.229
H6 0.000 0.923 -1.229

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33321.08101.08102.10822.1082
C21.33322.10822.10821.08101.0810
H31.08102.10821.84683.07392.4573
H41.08102.10821.84682.45733.0739
H52.10821.08103.07392.45731.8468
H62.10821.08102.45733.07391.8468

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.326 C1 C2 H6 121.326
C2 C1 H3 121.326 C2 C1 H4 121.326
H3 C1 H4 117.348 H5 C2 H6 117.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability