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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-78.443192
Energy at 298.15K-78.446346
HF Energy-78.064315
Nuclear repulsion energy33.298995
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 MP4/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 3157 3072        
2 Ag 1660 1616        
3 Ag 1364 1327        
4 Au 1027 1000        
5 B1u 3137 3053        
6 B1u 1470 1431        
7 B2g 931 906        
8 B2u 3247 3160        
9 B2u 816 794        
10 B3g 3219 3133        
11 B3g 1239 1205        
12 B3u 962 936        

Unscaled Zero Point Vibrational Energy (zpe) 11113.9 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 10816.1 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 MP4/aug-cc-pVTZ
ABC
4.89013 0.99827 0.82903

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.925 1.234
H4 0.000 -0.925 1.234
H5 0.000 -0.925 -1.234
H6 0.000 0.925 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33831.08361.08362.11602.1160
C21.33832.11602.11601.08361.0836
H31.08362.11601.84953.08432.4682
H41.08362.11601.84952.46823.0843
H52.11601.08363.08432.46821.8495
H62.11601.08362.46823.08431.8495

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.422 C1 C2 H6 121.422
C2 C1 H3 121.422 C2 C1 H4 121.422
H3 C1 H4 117.156 H5 C2 H6 117.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability