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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-78.533839
Energy at 298.15K-78.536973
HF Energy-78.533839
Nuclear repulsion energy33.179464
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 B97D3/6-31G*
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 3109 3048 0.00 192.93 0.12 0.22
2 Ag 1678 1645 0.00 5.72 0.06 0.12
3 Ag 1369 1343 0.00 33.99 0.42 0.60
4 Au 1047 1027 0.00 0.00 0.00 0.00
5 B1u 3093 3033 26.08 0.00 0.00 0.00
6 B1u 1464 1435 4.35 0.00 0.00 0.00
7 B2g 911 893 0.00 0.47 0.75 0.86
8 B2u 3191 3129 43.31 0.00 0.00 0.00
9 B2u 819 803 0.86 0.00 0.00 0.00
10 B3g 3164 3102 0.00 127.73 0.75 0.86
11 B3g 1223 1199 0.00 1.55 0.75 0.86
12 B3u 943 925 84.06 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11006.2 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 10790.4 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 B97D3/6-31G*
ABC
4.85867 0.99256 0.82419

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

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 0.928 1.245
H4 0.000 -0.928 1.245
H5 0.000 -0.928 -1.245
H6 0.000 0.928 -1.245

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33771.09201.09202.12672.1267
C21.33772.12672.12671.09201.0920
H31.09202.12671.85543.10512.4897
H41.09202.12671.85542.48973.1051
H52.12671.09203.10512.48971.8554
H62.12671.09202.48973.10511.8554

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.836 C1 C2 H6 121.836
C2 C1 H3 121.836 C2 C1 H4 121.836
H3 C1 H4 116.329 H5 C2 H6 116.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.294      
2 C -0.294      
3 H 0.147      
4 H 0.147      
5 H 0.147      
6 H 0.147      


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 -14.996 0.000 0.000
y 0.000 -12.046 0.000
z 0.000 0.000 -11.937
Traceless
 xyz
x -3.005 0.000 0.000
y 0.000 1.421 0.000
z 0.000 0.000 1.584
Polar
3z2-r23.169
x2-y2-2.951
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.284 0.000 0.000
y 0.000 3.083 0.000
z 0.000 0.000 4.610


<r2> (average value of r2) Å2
<r2> 23.125
(<r2>)1/2 4.809