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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-78.493806
Energy at 298.15K-78.496982
HF Energy-78.401615
Nuclear repulsion energy33.379984
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 B2PLYP/6-31G**
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 3205 3205 0.00 181.67 0.12 0.21
2 Ag 1720 1720 0.00 5.75 0.07 0.14
3 Ag 1400 1400 0.00 33.42 0.42 0.59
4 Au 1079 1079 0.00 0.00 0.00 0.00
5 B1u 3188 3188 15.24 0.00 0.12 0.22
6 B1u 1504 1504 4.96 0.00 0.00 0.00
7 B2g 956 956 0.00 0.53 0.75 0.86
8 B2u 3296 3296 28.51 0.00 0.00 0.00
9 B2u 839 839 0.53 0.00 0.00 0.00
10 B3g 3271 3271 0.00 115.29 0.75 0.86
11 B3g 1257 1257 0.00 1.66 0.75 0.86
12 B3u 986 986 80.64 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11350.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11350.7 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 B2PLYP/6-31G**
ABC
4.92391 1.00330 0.83347

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.922 1.235
H4 0.000 -0.922 1.235
H5 0.000 -0.922 -1.235
H6 0.000 0.922 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33221.08331.08332.11312.1131
C21.33222.11312.11311.08331.0833
H31.08332.11311.84313.08262.4710
H41.08332.11311.84312.47103.0826
H52.11311.08333.08262.47101.8431
H62.11311.08332.47103.08261.8431

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.710 C1 C2 H6 121.710
C2 C1 H3 121.710 C2 C1 H4 121.710
H3 C1 H4 116.581 H5 C2 H6 116.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.213      
2 C -0.213      
3 H 0.106      
4 H 0.106      
5 H 0.106      
6 H 0.106      


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 -15.044 0.000 0.000
y 0.000 -12.199 0.000
z 0.000 0.000 -12.084
Traceless
 xyz
x -2.902 0.000 0.000
y 0.000 1.365 0.000
z 0.000 0.000 1.537
Polar
3z2-r23.075
x2-y2-2.844
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.300 0.000 0.000
y 0.000 3.025 0.000
z 0.000 0.000 4.519


<r2> (average value of r2) Å2
<r2> 23.015
(<r2>)1/2 4.797