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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-78.372388
Energy at 298.15K-78.375551
HF Energy-78.053834
Nuclear repulsion energy33.253086
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/6-311G**
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 3173 3173 0.00      
2 Ag 1694 1694 0.00      
3 Ag 1383 1383 0.00      
4 Au 1055 1055 0.00      
5 B1u 3154 3154 15.81      
6 B1u 1487 1487 6.67      
7 B2g 924 924 0.00      
8 B2u 3261 3261 28.77      
9 B2u 831 831 0.17      
10 B3g 3235 3235 0.00      
11 B3g 1242 1242 0.00      
12 B3u 969 969 90.06      

Unscaled Zero Point Vibrational Energy (zpe) 11204.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11204.1 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/6-311G**
ABC
4.87642 0.99618 0.82720

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

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 0.926 1.238
H4 0.000 -0.926 1.238
H5 0.000 -0.926 -1.238
H6 0.000 0.926 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33801.08701.08702.12022.1202
C21.33802.12022.12021.08701.0870
H31.08702.12021.85213.09242.4765
H41.08702.12021.85212.47653.0924
H52.12021.08703.09242.47651.8521
H62.12021.08702.47653.09241.8521

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.580 C1 C2 H6 121.580
C2 C1 H3 121.580 C2 C1 H4 121.580
H3 C1 H4 116.841 H5 C2 H6 116.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability