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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/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 MP3/aug-cc-pVTZ
 hartrees
Energy at 0K-78.426321
Energy at 298.15K-78.429498
HF Energy-78.064840
Nuclear repulsion energy33.452784
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/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 3196 3196 0.00      
2 Ag 1708 1708 0.00      
3 Ag 1390 1390 0.00      
4 Au 1045 1045 0.00      
5 B1u 3176 3176 11.81      
6 B1u 1490 1490 8.87      
7 B2g 965 965 0.00      
8 B2u 3284 3284 16.91      
9 B2u 830 830 0.00      
10 B3g 3256 3256 0.00      
11 B3g 1257 1257 0.00      
12 B3u 985 985 93.01      

Unscaled Zero Point Vibrational Energy (zpe) 11291.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11291.2 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/aug-cc-pVTZ
ABC
4.92258 1.00905 0.83739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pVTZ

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 1.229
H4 0.000 -0.922 1.229
H5 0.000 -0.922 -1.229
H6 0.000 0.922 -1.229

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33011.08061.08062.10662.1066
C21.33012.10662.10661.08061.0806
H31.08062.10661.84343.07282.4584
H41.08062.10661.84342.45843.0728
H52.10661.08063.07282.45841.8434
H62.10661.08062.45843.07281.8434

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.471 C1 C2 H6 121.471
C2 C1 H3 121.471 C2 C1 H4 121.471
H3 C1 H4 117.058 H5 C2 H6 117.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability