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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/6-311+G(3df,2pd)

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=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-78.443406
Energy at 298.15K-78.446580
HF Energy-78.063050
Nuclear repulsion energy33.479781
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=FULL/6-311+G(3df,2pd)
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 1684 1684 0.00      
3 Ag 1384 1384 0.00      
4 Au 1077 1077 0.00      
5 B1u 3175 3175 8.86      
6 B1u 1480 1480 9.71      
7 B2g 965 965 0.00      
8 B2u 3294 3294 11.91      
9 B2u 829 829 0.03      
10 B3g 3268 3268 0.00      
11 B3g 1245 1245 0.00      
12 B3u 981 981 92.95      

Unscaled Zero Point Vibrational Energy (zpe) 11287.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11287.1 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=FULL/6-311+G(3df,2pd)
ABC
4.92296 1.01113 0.83884

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2pd)

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 1.227
H4 0.000 -0.922 1.227
H5 0.000 -0.922 -1.227
H6 0.000 0.922 -1.227

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32931.07971.07972.10432.1043
C21.32932.10432.10431.07971.0797
H31.07972.10431.84333.06922.4540
H41.07972.10431.84332.45403.0692
H52.10431.07973.06922.45401.8433
H62.10431.07972.45403.06921.8433

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.390 C1 C2 H6 121.390
C2 C1 H3 121.390 C2 C1 H4 121.390
H3 C1 H4 117.220 H5 C2 H6 117.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability