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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/3-21G*

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(TQ)/3-21G*
 hartrees
Energy at 0K-77.814000
Energy at 298.15K-77.817175
HF Energy-77.598760
Nuclear repulsion energy33.058119
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(TQ)/3-21G*
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 3120 3120        
2 Ag 1666 1666        
3 Ag 1399 1399        
4 Au 1041 1041        
5 B1u 3101 3101        
6 B1u 1543 1543        
7 B2g 940 940        
8 B2u 3199 3199        
9 B2u 876 876        
10 B3g 3170 3170        
11 B3g 1280 1280        
12 B3u 966 966        

Unscaled Zero Point Vibrational Energy (zpe) 11150.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11150.4 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(TQ)/3-21G*
ABC
4.88181 0.97971 0.81596

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.926 1.251
H4 0.000 -0.926 1.251
H5 0.000 -0.926 -1.251
H6 0.000 0.926 -1.251

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34751.09101.09102.13602.1360
C21.34752.13602.13601.09101.0910
H31.09102.13601.85103.11292.5028
H41.09102.13601.85102.50283.1129
H52.13601.09103.11292.50281.8510
H62.13601.09102.50283.11291.8510

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.970 C1 C2 H6 121.970
C2 C1 H3 121.970 C2 C1 H4 121.970
H3 C1 H4 116.061 H5 C2 H6 116.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability