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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-78.370406
Energy at 298.15K-78.373553
HF Energy-78.041856
Nuclear repulsion energy32.893544
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)/aug-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 3148 3148        
2 Ag 1653 1653        
3 Ag 1352 1352        
4 Au 1015 1015        
5 B1u 3131 3131        
6 B1u 1459 1459        
7 B2g 926 926        
8 B2u 3245 3245        
9 B2u 814 814        
10 B3g 3217 3217        
11 B3g 1223 1223        
12 B3u 956 956        

Unscaled Zero Point Vibrational Energy (zpe) 11069.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11069.8 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)/aug-cc-pVDZ
ABC
4.77732 0.97340 0.80864

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.678
C2 0.000 0.000 -0.678
H3 0.000 0.936 1.250
H4 0.000 -0.936 1.250
H5 0.000 -0.936 -1.250
H6 0.000 0.936 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35531.09671.09672.14262.1426
C21.35532.14262.14261.09671.0967
H31.09672.14261.87123.12252.4997
H41.09672.14261.87122.49973.1225
H52.14261.09673.12252.49971.8712
H62.14261.09672.49973.12251.8712

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.450 C1 C2 H6 121.450
C2 C1 H3 121.450 C2 C1 H4 121.450
H3 C1 H4 117.100 H5 C2 H6 117.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability