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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-78.390052
Energy at 298.15K-78.393149
HF Energy-78.061251
Nuclear repulsion energy33.293358
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(T)/TZVP
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 3171 3052        
2 Ag 1675 1612        
3 Ag 1377 1325        
4 Au 1030 991        
5 B1u 3155 3036        
6 B1u 1489 1433        
7 B2g 750 722        
8 B2u 3262 3139        
9 B2u 828 797        
10 B3g 3235 3113        
11 B3g 1240 1194        
12 B3u 934 899        

Unscaled Zero Point Vibrational Energy (zpe) 11072.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10657.3 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(T)/TZVP
ABC
4.90078 0.99736 0.82871

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.924 1.237
H4 0.000 -0.924 1.237
H5 0.000 -0.924 -1.237
H6 0.000 0.924 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33761.08441.08442.11772.1177
C21.33762.11772.11771.08441.0844
H31.08442.11771.84753.08732.4736
H41.08442.11771.84752.47363.0873
H52.11771.08443.08732.47361.8475
H62.11771.08442.47363.08731.8475

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.586 C1 C2 H6 121.586
C2 C1 H3 121.586 C2 C1 H4 121.586
H3 C1 H4 116.829 H5 C2 H6 116.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability