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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CISD/6-31G(2df,p)
 hartrees
Energy at 0K-78.357587
Energy at 298.15K-78.360791
HF Energy-78.043059
Nuclear repulsion energy33.521066
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 CISD/6-31G(2df,p)
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 3255 3255 0.00      
2 Ag 1748 1748 0.00      
3 Ag 1423 1423 0.00      
4 Au 1100 1100 0.00      
5 B1u 3234 3234 9.68      
6 B1u 1517 1517 6.79      
7 B2g 1010 1010 0.00      
8 B2u 3341 3341 18.31      
9 B2u 846 846 0.19      
10 B3g 3316 3316 0.00      
11 B3g 1276 1276 0.00      
12 B3u 1023 1023 77.51      

Unscaled Zero Point Vibrational Energy (zpe) 11544.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11544.1 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 CISD/6-31G(2df,p)
ABC
4.96018 1.01267 0.84098

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
H3 0.000 0.918 1.231
H4 0.000 -0.918 1.231
H5 0.000 -0.918 -1.231
H6 0.000 0.918 -1.231

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32521.08001.08002.10462.1046
C21.32522.10462.10461.08001.0800
H31.08002.10461.83643.07172.4623
H41.08002.10461.83642.46233.0717
H52.10461.08003.07172.46231.8364
H62.10461.08002.46233.07171.8364

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.768 C1 C2 H6 121.768
C2 C1 H3 121.768 C2 C1 H4 121.768
H3 C1 H4 116.464 H5 C2 H6 116.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability