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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-78.519599
Energy at 298.15K-78.522800
HF Energy-78.519599
Nuclear repulsion energy33.373853
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 B1B95/6-31G
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 3201 3053 0.00 186.93 0.12 0.21
2 Ag 1732 1651 0.00 7.60 0.07 0.13
3 Ag 1422 1356 0.00 36.43 0.43 0.60
4 Au 1080 1030 0.00 0.00 0.00 0.00
5 B1u 3180 3033 16.07 0.00 0.00 0.00
6 B1u 1519 1449 8.32 0.00 0.00 0.00
7 B2g 1020 973 0.00 1.25 0.75 0.86
8 B2u 3292 3140 36.70 0.00 0.00 0.00
9 B2u 859 820 2.33 0.00 0.00 0.00
10 B3g 3263 3112 0.00 120.36 0.75 0.86
11 B3g 1271 1212 0.00 1.55 0.75 0.86
12 B3u 1010 963 121.13 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11424.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10895.1 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 B1B95/6-31G
ABC
4.93929 1.00214 0.83311

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

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 0.920 1.239
H4 0.000 -0.920 1.239
H5 0.000 -0.920 -1.239
H6 0.000 0.920 -1.239

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33121.08421.08422.11532.1153
C21.33122.11532.11531.08421.0842
H31.08422.11531.84023.08672.4782
H41.08422.11531.84022.47823.0867
H52.11531.08423.08672.47821.8402
H62.11531.08422.47823.08671.8402

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.934 C1 C2 H6 121.934
C2 C1 H3 121.934 C2 C1 H4 121.934
H3 C1 H4 116.131 H5 C2 H6 116.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.300      
2 C -0.300      
3 H 0.150      
4 H 0.150      
5 H 0.150      
6 H 0.150      


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 -15.113 0.000 0.000
y 0.000 -12.071 0.000
z 0.000 0.000 -11.922
Traceless
 xyz
x -3.116 0.000 0.000
y 0.000 1.446 0.000
z 0.000 0.000 1.670
Polar
3z2-r23.341
x2-y2-3.041
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.105 0.000 0.000
y 0.000 2.941 0.000
z 0.000 0.000 4.556


<r2> (average value of r2) Å2
<r2> 22.985
(<r2>)1/2 4.794