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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-78.540702
Energy at 298.15K-78.543897
HF Energy-78.540702
Nuclear repulsion energy33.285981
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 B3PW91/6-31G
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 3182 3048 0.00      
2 Ag 1717 1645 0.00      
3 Ag 1416 1356 0.00      
4 Au 1073 1028 0.00      
5 B1u 3162 3028 18.07      
6 B1u 1514 1450 8.52      
7 B2g 1008 965 0.00      
8 B2u 3273 3135 38.23      
9 B2u 858 822 2.45      
10 B3g 3243 3106 0.00      
11 B3g 1267 1213 0.00      
12 B3u 1001 959 124.84      

Unscaled Zero Point Vibrational Energy (zpe) 11357.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10876.7 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 B3PW91/6-31G
ABC
4.91532 0.99667 0.82864

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.922 1.242
H4 0.000 -0.922 1.242
H5 0.000 -0.922 -1.242
H6 0.000 0.922 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33491.08691.08692.12092.1209
C21.33492.12092.12091.08691.0869
H31.08692.12091.84473.09472.4848
H41.08692.12091.84472.48483.0947
H52.12091.08693.09472.48481.8447
H62.12091.08692.48483.09471.8447

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.937 C1 C2 H6 121.937
C2 C1 H3 121.937 C2 C1 H4 121.937
H3 C1 H4 116.126 H5 C2 H6 116.126
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.310      
2 C -0.310      
3 H 0.155      
4 H 0.155      
5 H 0.155      
6 H 0.155      


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 -15.152 0.000 0.000
y 0.000 -12.041 0.000
z 0.000 0.000 -11.882
Traceless
 xyz
x -3.190 0.000 0.000
y 0.000 1.476 0.000
z 0.000 0.000 1.714
Polar
3z2-r23.428
x2-y2-3.111
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.116 0.000 0.000
y 0.000 2.959 0.000
z 0.000 0.000 4.593


<r2> (average value of r2) Å2
<r2> 23.058
(<r2>)1/2 4.802