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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-78.374377
Energy at 298.15K-78.377543
HF Energy-78.042492
Nuclear repulsion energy32.946944
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=FULL/daug-cc-pVDZ
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 3158 3158        
2 Ag 1654 1654        
3 Ag 1357 1357        
4 Au 1036 1036        
5 B1u 3141 3141        
6 B1u 1464 1464        
7 B2g 985 985        
8 B2u 3259 3259        
9 B2u 813 813        
10 B3g 3229 3229        
11 B3g 1218 1218        
12 B3u 969 969        

Unscaled Zero Point Vibrational Energy (zpe) 11141.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11141.3 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=FULL/daug-cc-pVDZ
ABC
4.79693 0.97619 0.81112

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.934 1.248
H4 0.000 -0.934 1.248
H5 0.000 -0.934 -1.248
H6 0.000 0.934 -1.248

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35341.09461.09462.13932.1393
C21.35342.13932.13931.09461.0946
H31.09462.13931.86733.11732.4961
H41.09462.13931.86732.49613.1173
H52.13931.09463.11732.49611.8673
H62.13931.09462.49613.11731.8673

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.466 C1 C2 H6 121.466
C2 C1 H3 121.466 C2 C1 H4 121.466
H3 C1 H4 117.068 H5 C2 H6 117.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability