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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-78.357047
Energy at 298.15K-78.360206
HF Energy-78.039586
Nuclear repulsion energy32.963555
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/cc-pCVDZ
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 3169 3169        
2 Ag 1670 1670        
3 Ag 1361 1361        
4 Au 1043 1043        
5 B1u 3149 3149        
6 B1u 1463 1463        
7 B2g 915 915        
8 B2u 3268 3268        
9 B2u 820 820        
10 B3g 3242 3242        
11 B3g 1231 1231        
12 B3u 956 956        

Unscaled Zero Point Vibrational Energy (zpe) 11143.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11143.2 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/cc-pCVDZ
ABC
4.77495 0.98015 0.81322

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
H3 0.000 0.936 1.247
H4 0.000 -0.936 1.247
H5 0.000 -0.936 -1.247
H6 0.000 0.936 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34941.09721.09722.13792.1379
C21.34942.13792.13791.09721.0972
H31.09722.13791.87163.11902.4950
H41.09722.13791.87162.49503.1190
H52.13791.09723.11902.49501.8716
H62.13791.09722.49503.11901.8716

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.470 C1 C2 H6 121.470
C2 C1 H3 121.470 C2 C1 H4 121.470
H3 C1 H4 117.060 H5 C2 H6 117.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability