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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/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(TQ)/cc-pVDZ
 hartrees
Energy at 0K-78.356515
Energy at 298.15K-78.359657
HF Energy-78.038357
Nuclear repulsion energy32.912552
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(TQ)/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 3163        
2 Ag 1670 1670        
3 Ag 1357 1357        
4 Au 1029 1029        
5 B1u 3145 3145        
6 B1u 1459 1459        
7 B2g 907 907        
8 B2u 3259 3259        
9 B2u 818 818        
10 B3g 3234 3234        
11 B3g 1228 1228        
12 B3u 948 948        

Unscaled Zero Point Vibrational Energy (zpe) 11107.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11107.9 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(TQ)/cc-pVDZ
ABC
4.76736 0.97645 0.81045

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/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
C11.35201.09841.09842.14152.1415
C21.35202.14152.14151.09841.0984
H31.09842.14151.87313.12362.4997
H41.09842.14151.87312.49973.1236
H52.14151.09843.12362.49971.8731
H62.14151.09842.49973.12361.8731

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.496 C1 C2 H6 121.496
C2 C1 H3 121.496 C2 C1 H4 121.496
H3 C1 H4 117.007 H5 C2 H6 117.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability