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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G**
 hartrees
Energy at 0K-78.384270
Energy at 298.15K-78.387412
HF Energy-78.053367
Nuclear repulsion energy33.149326
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 QCISD(T)/6-311G**
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 3152 3152        
2 Ag 1663 1663        
3 Ag 1364 1364        
4 Au 1038 1038        
5 B1u 3135 3135        
6 B1u 1473 1473        
7 B2g 889 889        
8 B2u 3243 3243        
9 B2u 821 821        
10 B3g 3216 3216        
11 B3g 1229 1229        
12 B3u 948 948        

Unscaled Zero Point Vibrational Energy (zpe) 11085.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11085.6 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 QCISD(T)/6-311G**
ABC
4.85730 0.98865 0.82145

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

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 0.928 1.241
H4 0.000 -0.928 1.241
H5 0.000 -0.928 -1.241
H6 0.000 0.928 -1.241

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34401.08871.08872.12652.1265
C21.34402.12652.12651.08871.0887
H31.08872.12651.85573.09972.4829
H41.08872.12651.85572.48293.0997
H52.12651.08873.09972.48291.8557
H62.12651.08872.48293.09971.8557

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.539 C1 C2 H6 121.539
C2 C1 H3 121.539 C2 C1 H4 121.539
H3 C1 H4 116.923 H5 C2 H6 116.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability