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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-78.392436
Energy at 298.15K-78.395646
HF Energy-78.064299
Nuclear repulsion energy33.601939
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 CID/cc-pVTZ
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 2998 0.00      
2 Ag 1750 1622 0.00      
3 Ag 1419 1315 0.00      
4 Au 1093 1013 0.00      
5 B1u 3214 2978 12.00      
6 B1u 1521 1409 9.89      
7 B2g 1016 942 0.00      
8 B2u 3322 3078 18.88      
9 B2u 849 787 0.05      
10 B3g 3295 3053 0.00      
11 B3g 1280 1186 0.00      
12 B3u 1020 945 96.39      

Unscaled Zero Point Vibrational Energy (zpe) 11507.6 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 10661.8 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 CID/cc-pVTZ
ABC
4.96096 1.01900 0.84536

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
H3 0.000 0.918 1.225
H4 0.000 -0.918 1.225
H5 0.000 -0.918 -1.225
H6 0.000 0.918 -1.225

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32261.07721.07722.09772.0977
C21.32262.09772.09771.07721.0772
H31.07722.09771.83623.06132.4495
H41.07722.09771.83622.44953.0613
H52.09771.07723.06132.44951.8362
H62.09771.07722.44953.06131.8362

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.537 C1 C2 H6 121.537
C2 C1 H3 121.537 C2 C1 H4 121.537
H3 C1 H4 116.925 H5 C2 H6 116.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability