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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-78.312671
Energy at 298.15K-78.315836
HF Energy-78.030730
Nuclear repulsion energy33.235660
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 CCSD/6-31G*
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 3192 3014 0.00      
2 Ag 1721 1625 0.00      
3 Ag 1403 1325 0.00      
4 Au 1058 999 0.00      
5 B1u 3173 2997 0.00      
6 B1u 1510 1426 0.00      
7 B2g 937 885 0.00      
8 B2u 3273 3091 0.00      
9 B2u 845 798 0.00      
10 B3g 3250 3069 0.00      
11 B3g 1259 1189 0.00      
12 B3u 979 924 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11300.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 10671.0 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 CCSD/6-31G*
ABC
4.89307 0.99406 0.82621

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.924 1.243
H4 0.000 -0.924 1.243
H5 0.000 -0.924 -1.243
H6 0.000 0.924 -1.243

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33751.08811.08812.12322.1232
C21.33752.12322.12321.08811.0881
H31.08812.12321.84893.09752.4852
H41.08812.12321.84892.48523.0975
H52.12321.08813.09752.48521.8489
H62.12321.08812.48523.09751.8489

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.830 C1 C2 H6 121.830
C2 C1 H3 121.830 C2 C1 H4 121.830
H3 C1 H4 116.341 H5 C2 H6 116.341
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability