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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-78.398890
Energy at 298.15K-78.402072
HF Energy-78.042846
Nuclear repulsion energy33.430601
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 CCSD=FULL/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 3220 3032 0.00      
2 Ag 1711 1611 0.00      
3 Ag 1402 1320 0.00      
4 Au 1077 1014 0.00      
5 B1u 3200 3013 9.82      
6 B1u 1500 1412 6.24      
7 B2g 971 914 0.00      
8 B2u 3307 3114 17.76      
9 B2u 838 789 0.22      
10 B3g 3281 3090 0.00      
11 B3g 1260 1186 0.00      
12 B3u 992 934 74.04      

Unscaled Zero Point Vibrational Energy (zpe) 11378.5 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 10714.0 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 CCSD=FULL/6-31G(2df,p)
ABC
4.94463 1.00608 0.83599

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.920 1.235
H4 0.000 -0.920 1.235
H5 0.000 -0.920 -1.235
H6 0.000 0.920 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32981.08191.08192.11052.1105
C21.32982.11052.11051.08191.0819
H31.08192.11051.83923.07922.4695
H41.08192.11051.83922.46953.0792
H52.11051.08193.07922.46951.8392
H62.11051.08192.46953.07921.8392

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.786 C1 C2 H6 121.786
C2 C1 H3 121.786 C2 C1 H4 121.786
H3 C1 H4 116.428 H5 C2 H6 116.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability