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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/6-31G**

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(TQ)/6-31G**
 hartrees
Energy at 0K-78.356295
Energy at 298.15K-78.359452
HF Energy-78.037901
Nuclear repulsion energy33.257111
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)/6-31G**
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 3219 3219        
2 Ag 1709 1709        
3 Ag 1392 1392        
4 Au 1052 1052        
5 B1u 3201 3201        
6 B1u 1514 1514        
7 B2g 910 910        
8 B2u 3311 3311        
9 B2u 839 839        
10 B3g 3287 3287        
11 B3g 1259 1259        
12 B3u 966 966        

Unscaled Zero Point Vibrational Energy (zpe) 11328.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11328.5 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)/6-31G**
ABC
4.92391 0.99197 0.82564

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
H3 0.000 0.922 1.240
H4 0.000 -0.922 1.240
H5 0.000 -0.922 -1.240
H6 0.000 0.922 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34161.08301.08302.12112.1211
C21.34162.12112.12111.08301.0830
H31.08302.12111.84313.08932.4793
H41.08302.12111.84312.47933.0893
H52.12111.08303.08932.47931.8431
H62.12111.08302.47933.08931.8431

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.686 C1 C2 H6 121.686
C2 C1 H3 121.686 C2 C1 H4 121.686
H3 C1 H4 116.629 H5 C2 H6 116.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability