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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-78.343135
Energy at 298.15K-78.346315
HF Energy-78.038355
Nuclear repulsion energy33.377276
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 CCD/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 3242 3040 0.00      
2 Ag 1746 1637 0.00      
3 Ag 1415 1327 0.00      
4 Au 1073 1006 0.00      
5 B1u 3223 3022 16.05      
6 B1u 1528 1433 3.24      
7 B2g 949 890 0.00      
8 B2u 3333 3125 32.04      
9 B2u 849 796 0.14      
10 B3g 3309 3103 0.00      
11 B3g 1271 1192 0.00      
12 B3u 991 929 77.59      

Unscaled Zero Point Vibrational Energy (zpe) 11464.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 10748.9 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 CCD/6-31G**
ABC
4.94060 1.00128 0.83255

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.920 1.236
H4 0.000 -0.920 1.236
H5 0.000 -0.920 -1.236
H6 0.000 0.920 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33421.08161.08162.11362.1136
C21.33422.11362.11361.08161.0816
H31.08162.11361.84003.08122.4715
H41.08162.11361.84002.47153.0812
H52.11361.08163.08122.47151.8400
H62.11361.08162.47153.08121.8400

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.721 C1 C2 H6 121.721
C2 C1 H3 121.721 C2 C1 H4 121.721
H3 C1 H4 116.559 H5 C2 H6 116.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability