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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-78.388677
Energy at 298.15K-78.391776
HF Energy-78.061282
Nuclear repulsion energy33.301681
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/TZVP
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 3178 3060        
2 Ag 1673 1611        
3 Ag 1379 1327        
4 Au 1040 1001        
5 B1u 3161 3043        
6 B1u 1490 1434        
7 B2g 745 718        
8 B2u 3270 3149        
9 B2u 827 797        
10 B3g 3243 3123        
11 B3g 1240 1194        
12 B3u 938 903        

Unscaled Zero Point Vibrational Energy (zpe) 11091.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10680.2 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 MP4/TZVP
ABC
4.90155 0.99795 0.82914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

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 0.924 1.236
H4 0.000 -0.924 1.236
H5 0.000 -0.924 -1.236
H6 0.000 0.924 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33741.08411.08412.11702.1170
C21.33742.11702.11701.08411.0841
H31.08412.11701.84733.08632.4724
H41.08412.11701.84732.47243.0863
H52.11701.08413.08632.47241.8473
H62.11701.08412.47243.08631.8473

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.567 C1 C2 H6 121.567
C2 C1 H3 121.567 C2 C1 H4 121.567
H3 C1 H4 116.866 H5 C2 H6 116.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability