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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-78.343374
Energy at 298.15K-78.346541
HF Energy-78.039016
Nuclear repulsion energy33.038736
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-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3188 3050 0.00      
2 Ag 1711 1637 0.00      
3 Ag 1379 1320 0.00      
4 Au 1050 1004 0.00      
5 B1u 3167 3030 12.97      
6 B1u 1474 1411 5.39      
7 B2g 947 906 0.00      
8 B2u 3281 3139 22.96      
9 B2u 829 794 0.17      
10 B3g 3256 3115 0.00      
11 B3g 1241 1188 0.00      
12 B3u 973 931 76.21      

Unscaled Zero Point Vibrational Energy (zpe) 11248.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10761.4 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-pVDZ
ABC
4.78782 0.98615 0.81772

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.935 1.246
H4 0.000 -0.935 1.246
H5 0.000 -0.935 -1.246
H6 0.000 0.935 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34381.09681.09682.13352.1335
C21.34382.13352.13351.09681.0968
H31.09682.13351.86913.11512.4920
H41.09682.13351.86912.49203.1151
H52.13351.09683.11512.49201.8691
H62.13351.09682.49203.11511.8691

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.562 C1 C2 H6 121.562
C2 C1 H3 121.562 C2 C1 H4 121.562
H3 C1 H4 116.876 H5 C2 H6 116.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability