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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD(T)/CEP-31G
 hartrees
Energy at 0K-13.428674
Energy at 298.15K-13.431713
HF Energy-13.231650
Nuclear repulsion energy18.859202
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 QCISD(T)/CEP-31G
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 3092 2949        
2 Ag 1624 1548        
3 Ag 1328 1267        
4 Au 967 922        
5 B1u 3064 2922        
6 B1u 1463 1395        
7 B2g 728 694        
8 B2u 3188 3041        
9 B2u 795 758        
10 B3g 3144 2998        
11 B3g 1190 1135        
12 B3u 894 853        

Unscaled Zero Point Vibrational Energy (zpe) 10738.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10241.4 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 QCISD(T)/CEP-31G
ABC
4.68485 0.91845 0.76791

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/CEP-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.700
C2 0.000 0.000 -0.700
H3 0.000 0.945 1.279
H4 0.000 -0.945 1.279
H5 0.000 -0.945 -1.279
H6 0.000 0.945 -1.279

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.40011.10791.10792.19282.1928
C21.40012.19282.19281.10791.1079
H31.10792.19281.88953.17982.5575
H41.10792.19281.88952.55753.1798
H52.19281.10793.17982.55751.8895
H62.19281.10792.55753.17981.8895

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.487 C1 C2 H6 121.487
C2 C1 H3 121.487 C2 C1 H4 121.487
H3 C1 H4 117.026 H5 C2 H6 117.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability