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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CID/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-78.396500
Energy at 298.15K-78.399702
HF Energy-78.065127
Nuclear repulsion energy33.587504
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/aug-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 3233 3233 0.00      
2 Ag 1745 1745 0.00      
3 Ag 1416 1416 0.00      
4 Au 1067 1067 0.00      
5 B1u 3211 3211 11.96      
6 B1u 1517 1517 9.86      
7 B2g 1005 1005 0.00      
8 B2u 3319 3319 16.83      
9 B2u 846 846 0.00      
10 B3g 3291 3291 0.00      
11 B3g 1278 1278 0.00      
12 B3u 1014 1014 96.76      

Unscaled Zero Point Vibrational Energy (zpe) 11470.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11470.9 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 CID/aug-cc-pVTZ
ABC
4.95650 1.01809 0.84461

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/aug-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
C11.32341.07761.07762.09852.0985
C21.32342.09852.09851.07761.0776
H31.07762.09851.83703.06242.4502
H41.07762.09851.83702.45023.0624
H52.09851.07763.06242.45021.8370
H62.09851.07762.45023.06241.8370

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.525 C1 C2 H6 121.525
C2 C1 H3 121.525 C2 C1 H4 121.525
H3 C1 H4 116.950 H5 C2 H6 116.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability