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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-78.496879
Energy at 298.15K-78.500063
HF Energy-78.064492
Nuclear repulsion energy33.496971
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/cc-pCVTZ
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 3202 3045 0.00      
2 Ag 1689 1607 0.00      
3 Ag 1388 1320 0.00      
4 Au 1079 1026 0.00      
5 B1u 3185 3029 9.35      
6 B1u 1487 1415 9.34      
7 B2g 964 917 0.00      
8 B2u 3301 3140 13.74      
9 B2u 831 790 0.14      
10 B3g 3275 3115 0.00      
11 B3g 1249 1188 0.00      
12 B3u 985 937 92.68      

Unscaled Zero Point Vibrational Energy (zpe) 11317.9 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 10764.5 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/cc-pCVTZ
ABC
4.92374 1.01248 0.83979

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.922 1.226
H4 0.000 -0.922 1.226
H5 0.000 -0.922 -1.226
H6 0.000 0.922 -1.226

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32861.07921.07922.10292.1029
C21.32862.10292.10291.07921.0792
H31.07922.10291.84313.06732.4518
H41.07922.10291.84312.45183.0673
H52.10291.07923.06732.45181.8431
H62.10291.07922.45183.06731.8431

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.357 C1 C2 H6 121.357
C2 C1 H3 121.357 C2 C1 H4 121.357
H3 C1 H4 117.287 H5 C2 H6 117.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability