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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-13.531379
Energy at 298.15K-13.534448
HF Energy-13.263347
Nuclear repulsion energy19.081418
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/CEP-31G*
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 3163 2983 0.00      
2 Ag 1692 1595 0.00      
3 Ag 1355 1278 0.00      
4 Au 1007 949 0.00      
5 B1u 3140 2961 30.46      
6 B1u 1463 1379 6.40      
7 B2g 778 733 0.00      
8 B2u 3254 3069 62.74      
9 B2u 794 749 0.74      
10 B3g 3211 3029 0.00      
11 B3g 1190 1122 0.00      
12 B3u 919 866 134.14      

Unscaled Zero Point Vibrational Energy (zpe) 10982.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10357.5 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/CEP-31G*
ABC
4.73477 0.94848 0.79019

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.688
C2 0.000 0.000 -0.688
H3 0.000 0.940 1.260
H4 0.000 -0.940 1.260
H5 0.000 -0.940 -1.260
H6 0.000 0.940 -1.260

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37691.09991.09992.16312.1631
C21.37692.16312.16311.09991.0999
H31.09992.16311.87963.14352.5197
H41.09992.16311.87962.51973.1435
H52.16311.09993.14352.51971.8796
H62.16311.09992.51973.14351.8796

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.300 C1 C2 H6 121.300
C2 C1 H3 121.300 C2 C1 H4 121.300
H3 C1 H4 117.400 H5 C2 H6 117.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability