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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-78.360570
Energy at 298.15K-78.363758
HF Energy-78.043150
Nuclear repulsion energy33.082753
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 MP3=FULL/daug-cc-pVDZ
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 3193 3193 0.00      
2 Ag 1697 1697 0.00      
3 Ag 1381 1381 0.00      
4 Au 1057 1057 0.00      
5 B1u 3177 3177 14.16      
6 B1u 1481 1481 7.19      
7 B2g 1017 1017 0.00      
8 B2u 3292 3292 21.75      
9 B2u 826 826 0.01      
10 B3g 3263 3263 0.00      
11 B3g 1235 1235 0.00      
12 B3u 991 991 92.45      

Unscaled Zero Point Vibrational Energy (zpe) 11304.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11304.8 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 MP3=FULL/daug-cc-pVDZ
ABC
4.82554 0.98577 0.81855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.931 1.243
H4 0.000 -0.931 1.243
H5 0.000 -0.931 -1.243
H6 0.000 0.931 -1.243

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34581.09181.09182.13052.1305
C21.34582.13052.13051.09181.0918
H31.09182.13051.86183.10672.4870
H41.09182.13051.86182.48703.1067
H52.13051.09183.10672.48701.8618
H62.13051.09182.48703.10671.8618

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.505 C1 C2 H6 121.505
C2 C1 H3 121.505 C2 C1 H4 121.505
H3 C1 H4 116.989 H5 C2 H6 116.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability