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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-78.065252
Energy at 298.15K-78.068510
HF Energy-78.065252
Nuclear repulsion energy33.750727
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 HF/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 3292 2997 0.00 181.55 0.13 0.23
2 Ag 1815 1652 0.00 58.90 0.02 0.04
3 Ag 1474 1342 0.00 61.22 0.19 0.32
4 Au 1135 1033 0.00 0.00 0.75 0.86
5 B1u 3270 2977 19.57 0.00 0.00 0.00
6 B1u 1590 1447 12.19 0.00 0.00 0.00
7 B2g 1104 1006 0.00 8.26 0.75 0.86
8 B2u 3371 3069 25.92 0.00 0.00 0.00
9 B2u 890 810 0.01 0.00 0.00 0.00
10 B3g 3342 3043 0.00 115.75 0.75 0.86
11 B3g 1344 1223 0.00 0.23 0.75 0.86
12 B3u 1084 987 117.55 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11854.9 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 10792.7 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 HF/aug-cc-pVTZ
ABC
4.99981 1.02912 0.85345

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.657
C2 0.000 0.000 -0.657
H3 0.000 0.915 1.221
H4 0.000 -0.915 1.221
H5 0.000 -0.915 -1.221
H6 0.000 0.915 -1.221

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.31481.07421.07422.08912.0891
C21.31482.08912.08911.07421.0742
H31.07422.08911.82913.05092.4418
H41.07422.08911.82912.44183.0509
H52.08911.07423.05092.44181.8291
H62.08911.07422.44183.05091.8291

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.642 C1 C2 H6 121.642
C2 C1 H3 121.642 C2 C1 H4 121.642
H3 C1 H4 116.717 H5 C2 H6 116.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.914      
2 C -0.914      
3 H 0.457      
4 H 0.457      
5 H 0.457      
6 H 0.457      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.957 0.000 0.000
y 0.000 -12.406 0.000
z 0.000 0.000 -12.158
Traceless
 xyz
x -3.674 0.000 0.000
y 0.000 1.651 0.000
z 0.000 0.000 2.023
Polar
3z2-r24.046
x2-y2-3.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.309 0.000 0.000
y 0.000 3.548 0.000
z 0.000 0.000 5.281


<r2> (average value of r2) Å2
<r2> 22.930
(<r2>)1/2 4.789