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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-78.544513
Energy at 298.15K-78.547684
HF Energy-78.544513
Nuclear repulsion energy33.406177
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 B1B95/6-31+G**
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 3187 3049 0.00 198.98 0.17 0.28
2 Ag 1716 1642 0.00 33.52 0.03 0.06
3 Ag 1386 1326 0.00 37.12 0.35 0.52
4 Au 1062 1016 0.00 0.00 0.00 0.00
5 B1u 3170 3032 15.97 0.00 0.00 0.00
6 B1u 1472 1408 8.60 0.00 0.00 0.00
7 B2g 977 935 0.00 2.90 0.75 0.86
8 B2u 3278 3136 23.67 0.00 0.00 0.00
9 B2u 830 794 1.19 0.00 0.00 0.00
10 B3g 3252 3111 0.00 124.70 0.75 0.86
11 B3g 1235 1182 0.00 1.23 0.75 0.86
12 B3u 981 938 122.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11273.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10783.8 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 B1B95/6-31+G**
ABC
4.90868 1.00724 0.83575

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.923 1.234
H4 0.000 -0.923 1.234
H5 0.000 -0.923 -1.234
H6 0.000 0.923 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32901.08461.08462.11102.1110
C21.32902.11102.11101.08461.0846
H31.08462.11101.84603.08202.4681
H41.08462.11101.84602.46813.0820
H52.11101.08463.08202.46811.8460
H62.11101.08462.46813.08201.8460

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.677 C1 C2 H6 121.677
C2 C1 H3 121.677 C2 C1 H4 121.677
H3 C1 H4 116.646 H5 C2 H6 116.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.296      
2 C -0.296      
3 H 0.148      
4 H 0.148      
5 H 0.148      
6 H 0.148      


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 -15.813 0.000 0.000
y 0.000 -12.260 0.000
z 0.000 0.000 -12.219
Traceless
 xyz
x -3.573 0.000 0.000
y 0.000 1.756 0.000
z 0.000 0.000 1.817
Polar
3z2-r23.635
x2-y2-3.553
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.548 0.000 0.000
y 0.000 3.117 0.000
z 0.000 0.000 5.091


<r2> (average value of r2) Å2
<r2> 23.186
(<r2>)1/2 4.815