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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-78.443022
Energy at 298.15K-78.446208
HF Energy-78.069414
Nuclear repulsion energy33.507364
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/cc-pVQZ
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 3185 3185 0.00      
2 Ag 1714 1714 0.00      
3 Ag 1392 1392 0.00      
4 Au 1070 1070 0.00      
5 B1u 3167 3167 11.90      
6 B1u 1494 1494 9.09      
7 B2g 985 985 0.00      
8 B2u 3274 3274 17.21      
9 B2u 836 836 0.01      
10 B3g 3249 3249 0.00      
11 B3g 1260 1260 0.00      
12 B3u 990 990 91.23      

Unscaled Zero Point Vibrational Energy (zpe) 11307.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11307.3 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/cc-pVQZ
ABC
4.92823 1.01365 0.84073

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
H3 0.000 0.921 1.228
H4 0.000 -0.921 1.228
H5 0.000 -0.921 -1.228
H6 0.000 0.921 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32631.08041.08042.10332.1033
C21.32632.10332.10331.08041.0804
H31.08042.10331.84233.06972.4554
H41.08042.10331.84232.45543.0697
H52.10331.08043.06972.45541.8423
H62.10331.08042.45543.06971.8423

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.504 C1 C2 H6 121.504
C2 C1 H3 121.504 C2 C1 H4 121.504
H3 C1 H4 116.992 H5 C2 H6 116.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability