return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/CEP-31G*
 hartrees
Energy at 0K-13.539695
Energy at 298.15K-13.542735
HF Energy-13.262855
Nuclear repulsion energy19.035416
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)/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 3145 2999        
2 Ag 1666 1589        
3 Ag 1341 1279        
4 Au 991 945        
5 B1u 3123 2978        
6 B1u 1454 1386        
7 B2g 737 703        
8 B2u 3238 3088        
9 B2u 786 749        
10 B3g 3195 3047        
11 B3g 1181 1126        
12 B3u 899 857        

Unscaled Zero Point Vibrational Energy (zpe) 10877.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10373.8 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)/CEP-31G*
ABC
4.71972 0.94264 0.78571

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.691
C2 0.000 0.000 -0.691
H3 0.000 0.941 1.263
H4 0.000 -0.941 1.263
H5 0.000 -0.941 -1.263
H6 0.000 0.941 -1.263

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.38191.10131.10132.16842.1684
C21.38192.16842.16841.10131.1013
H31.10132.16841.88263.14972.5251
H41.10132.16841.88262.52513.1497
H52.16841.10133.14972.52511.8826
H62.16841.10132.52513.14971.8826

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.270 C1 C2 H6 121.270
C2 C1 H3 121.270 C2 C1 H4 121.270
H3 C1 H4 117.459 H5 C2 H6 117.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability