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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/cc-pVDZ

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(T)/cc-pVDZ
 hartrees
Energy at 0K-78.355852
Energy at 298.15K-78.358994
HF Energy-78.038357
Nuclear repulsion energy32.912754
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(T)/cc-pVDZ
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 3014        
2 Ag 1669 1591        
3 Ag 1357 1293        
4 Au 1030 982        
5 B1u 3144 2996        
6 B1u 1459 1391        
7 B2g 908 865        
8 B2u 3259 3106        
9 B2u 818 779        
10 B3g 3233 3081        
11 B3g 1228 1170        
12 B3u 949 905        

Unscaled Zero Point Vibrational Energy (zpe) 11107.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10586.8 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 QCISD(T)/cc-pVDZ
ABC
4.76597 0.97660 0.81052

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
H3 0.000 0.937 1.250
H4 0.000 -0.937 1.250
H5 0.000 -0.937 -1.250
H6 0.000 0.937 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35191.09851.09852.14142.1414
C21.35192.14142.14141.09851.0985
H31.09852.14141.87343.12362.4995
H41.09852.14141.87342.49953.1236
H52.14141.09853.12362.49951.8734
H62.14141.09852.49953.12361.8734

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.491 C1 C2 H6 121.491
C2 C1 H3 121.491 C2 C1 H4 121.491
H3 C1 H4 117.017 H5 C2 H6 117.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability