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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-78.348314
Energy at 298.15K-78.351487
HF Energy-78.042627
Nuclear repulsion energy33.331895
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/6-31+G**
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 3236 3049 0.00      
2 Ag 1732 1632 0.00      
3 Ag 1408 1327 0.00      
4 Au 1059 998 0.00      
5 B1u 3217 3031 16.68      
6 B1u 1521 1433 4.95      
7 B2g 929 875 0.00      
8 B2u 3328 3136 28.70      
9 B2u 850 801 0.27      
10 B3g 3303 3112 0.00      
11 B3g 1268 1195 0.00      
12 B3u 984 927 112.02      

Unscaled Zero Point Vibrational Energy (zpe) 11416.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10757.9 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/6-31+G**
ABC
4.92645 0.99818 0.83000

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.921 1.236
H4 0.000 -0.921 1.236
H5 0.000 -0.921 -1.236
H6 0.000 0.921 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33731.08201.08202.11582.1158
C21.33732.11582.11581.08201.0820
H31.08202.11581.84263.08322.4720
H41.08202.11581.84262.47203.0832
H52.11581.08203.08322.47201.8426
H62.11581.08202.47203.08321.8426

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.625 C1 C2 H6 121.625
C2 C1 H3 121.625 C2 C1 H4 121.625
H3 C1 H4 116.749 H5 C2 H6 116.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability