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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD/cc-pCVDZ
 hartrees
Energy at 0K-78.349197
Energy at 298.15K-78.352369
HF Energy-78.039940
Nuclear repulsion energy33.029310
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 QCISD/cc-pCVDZ
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 3177 3177 0.00      
2 Ag 1696 1696 0.00      
3 Ag 1373 1373 0.00      
4 Au 1047 1047 0.00      
5 B1u 3156 3156 13.73      
6 B1u 1473 1473 5.61      
7 B2g 937 937 0.00      
8 B2u 3271 3271 23.82      
9 B2u 829 829 0.20      
10 B3g 3246 3246 0.00      
11 B3g 1240 1240 0.00      
12 B3u 968 968 76.38      

Unscaled Zero Point Vibrational Energy (zpe) 11206.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11206.3 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 QCISD/cc-pCVDZ
ABC
4.78827 0.98507 0.81700

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.935 1.246
H4 0.000 -0.935 1.246
H5 0.000 -0.935 -1.246
H6 0.000 0.935 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34511.09631.09632.13392.1339
C21.34512.13392.13391.09631.0963
H31.09632.13391.86903.11472.4916
H41.09632.13391.86902.49163.1147
H52.13391.09633.11472.49161.8690
H62.13391.09632.49163.11471.8690

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.526 C1 C2 H6 121.526
C2 C1 H3 121.526 C2 C1 H4 121.526
H3 C1 H4 116.947 H5 C2 H6 116.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability