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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
2 1 no D2D 3A1

State 1 (1Ag)

Jump to S2C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-78.482293
Energy at 298.15K 
HF Energy-78.394916
Nuclear repulsion energy33.348553
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=FULLultrafine/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 3204 3040 0.00 179.65 0.13 0.22
2 Ag 1722 1633 0.00 5.48 0.08 0.14
3 Ag 1406 1334 0.00 33.00 0.42 0.59
4 Au 1079 1023 0.00 0.00 0.00 0.00
5 B1u 3188 3024 16.22 0.00 0.13 0.23
6 B1u 1512 1434 5.10 0.00 0.00 0.00
7 B2g 955 906 0.00 0.55 0.75 0.86
8 B2u 3289 3120 29.83 0.00 0.00 0.00
9 B2u 843 800 0.73 0.00 0.00 0.00
10 B3g 3264 3097 0.00 115.83 0.75 0.86
11 B3g 1261 1196 0.00 1.67 0.75 0.86
12 B3u 986 935 86.34 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11353.7 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10771.2 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=FULLultrafine/6-31G*
ABC
4.91687 1.00154 0.83205

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.238
H4 0.000 -0.922 1.238
H5 0.000 -0.922 -1.238
H6 0.000 0.922 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33261.08491.08492.11572.1157
C21.33262.11572.11571.08491.0849
H31.08492.11571.84443.08722.4756
H41.08492.11571.84442.47563.0872
H52.11571.08493.08722.47561.8444
H62.11571.08492.47563.08721.8444

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.787 C1 C2 H6 121.787
C2 C1 H3 121.787 C2 C1 H4 121.787
H3 C1 H4 116.426 H5 C2 H6 116.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.303      
2 C -0.303      
3 H 0.151      
4 H 0.151      
5 H 0.151      
6 H 0.151      


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 -15.104 0.000 0.000
y 0.000 -12.175 0.000
z 0.000 0.000 -12.039
Traceless
 xyz
x -2.998 0.000 0.000
y 0.000 1.397 0.000
z 0.000 0.000 1.601
Polar
3z2-r23.201
x2-y2-2.930
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.242 0.000 0.000
y 0.000 2.992 0.000
z 0.000 0.000 4.482


<r2> (average value of r2) Å2
<r2> 23.044
(<r2>)1/2 4.800

State 2 (3A1)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-78.378185
Energy at 298.15K 
HF Energy-78.305229
Nuclear repulsion energy31.807486
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=FULLultrafine/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3159 2997 0.00 213.75 0.02 0.04
2 A1 1503 1426 0.00 31.62 0.57 0.72
3 A1 1157 1098 0.00 1.16 0.33 0.49
4 B1 714 678 0.00 21.14 0.75 0.86
5 B2 3165 3003 21.97 55.25 0.75 0.86
6 B2 1479 1403 0.01 0.51 0.75 0.86
7 E 3246 3080 13.80 73.85 0.75 0.86
7 E 3246 3080 13.80 73.85 0.75 0.86
8 E 957 908 0.58 1.66 0.75 0.86
8 E 957 908 0.58 1.66 0.75 0.86
9 E 371 352 54.78 2.45 0.75 0.86
9 E 371 352 54.78 2.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10162.0 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 9640.6 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=FULLultrafine/6-31G*
ABC
4.89261 0.79607 0.79607

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.726
C2 0.000 0.000 -0.726
H3 0.000 0.924 1.298
H4 0.000 -0.924 1.298
H5 0.924 0.000 -1.298
H6 -0.924 0.000 -1.298

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.45291.08671.08672.22522.2252
C21.45292.22522.22521.08671.0867
H31.08672.22521.84902.90592.9059
H41.08672.22521.84902.90592.9059
H52.22521.08672.90592.90591.8490
H62.22521.08672.90592.90591.8490

picture of Ethylene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.329      
2 C -0.329      
3 H 0.165      
4 H 0.165      
5 H 0.165      
6 H 0.165      


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 -13.715 0.000 0.000
y 0.000 -13.705 0.000
z 0.000 0.000 -12.708
Traceless
 xyz
x -0.508 0.000 0.000
y 0.000 -0.494 0.000
z 0.000 0.000 1.002
Polar
3z2-r22.005
x2-y2-0.009
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.219 0.000 0.000
y 0.000 2.216 0.000
z 0.000 0.000 3.772


<r2> (average value of r2) Å2
<r2> 24.841
(<r2>)1/2 4.984