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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CBS-Q
 hartrees
Energy at 0K-78.415687
Energy at 298.15K-78.411701
HF Energy-78.030311
Nuclear repulsion energy33.617404
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 CBS-Q
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 3326 3326 0.00      
2 Ag 1850 1850 0.00      
3 Ag 1489 1489 0.00      
4 Au 1151 1151 0.00      
5 B1u 3300 3300 23.63      
6 B1u 1597 1597 7.16      
7 B2g 1083 1083 0.00      
8 B2u 3404 3404 38.32      
9 B2u 888 888 0.15      
10 B3g 3377 3377 0.00      
11 B3g 1340 1340 0.00      
12 B3u 1084 1084 94.74      

Unscaled Zero Point Vibrational Energy (zpe) 11944.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11944.8 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 CBS-Q
ABC
4.86946 0.99102 0.82344

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.659
C2 0.000 0.000 -0.659
H3 0.000 0.917 1.229
H4 0.000 -0.917 1.229
H5 0.000 -0.917 -1.229
H6 0.000 0.917 -1.229

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.31891.07911.07912.09902.0990
C21.31892.09902.09901.07911.0791
H31.07912.09901.83333.06612.4576
H41.07912.09901.83332.45763.0661
H52.09901.07913.06612.45761.8333
H62.09901.07912.45763.06611.8333

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.846 C1 C2 H6 121.846
C2 C1 H3 121.846 C2 C1 H4 121.846
H3 C1 H4 116.308 H5 C2 H6 116.308
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability