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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-78.397022
Energy at 298.15K-78.400221
HF Energy-78.065203
Nuclear repulsion energy33.586750
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/daug-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 3232 3232 0.00      
2 Ag 1745 1745 0.00      
3 Ag 1414 1414 0.00      
4 Au 1089 1089 0.00      
5 B1u 3211 3211 11.90      
6 B1u 1518 1518 9.88      
7 B2g 1007 1007 0.00      
8 B2u 3319 3319 16.66      
9 B2u 845 845 0.00      
10 B3g 3292 3292 0.00      
11 B3g 1279 1279 0.00      
12 B3u 1014 1014 96.05      

Unscaled Zero Point Vibrational Energy (zpe) 11482.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11482.6 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/daug-cc-pVTZ
ABC
4.95610 1.01807 0.84458

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
H3 0.000 0.919 1.225
H4 0.000 -0.919 1.225
H5 0.000 -0.919 -1.225
H6 0.000 0.919 -1.225

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32331.07761.07762.09852.0985
C21.32332.09852.09851.07761.0776
H31.07762.09851.83713.06252.4503
H41.07762.09851.83712.45033.0625
H52.09851.07763.06252.45031.8371
H62.09851.07762.45033.06251.8371

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.527 C1 C2 H6 121.527
C2 C1 H3 121.527 C2 C1 H4 121.527
H3 C1 H4 116.947 H5 C2 H6 116.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability