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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

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

State 1 (1Ag)

Jump to S2C1
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVTZ
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 3175 3033 0.00 212.33 0.12 0.21
2 Ag 1693 1617 0.00 11.45 0.01 0.02
3 Ag 1388 1326 0.00 33.08 0.34 0.51
4 Au 1074 1026 0.00 0.00 0.00 0.00
5 B1u 3158 3018 14.97 0.00 0.00 0.00
6 B1u 1490 1424 9.20 0.00 0.00 0.00
7 B2g 981 937 0.00 2.11 0.75 0.86
8 B2u 3258 3113 20.81 0.00 0.33 0.50
9 B2u 837 800 0.15 0.00 0.33 0.50
10 B3g 3229 3085 0.00 119.95 0.75 0.86
11 B3g 1253 1197 0.00 0.40 0.75 0.86
12 B3u 987 943 93.54 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11262.3 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 10760.0 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/cc-pVTZ
ABC
4.94238 1.01337 0.84095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
H3 0.000 0.920 1.228
H4 0.000 -0.920 1.228
H5 0.000 -0.920 -1.228
H6 0.000 0.920 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32631.07961.07962.10322.1032
C21.32632.10322.10321.07961.0796
H31.07962.10321.83973.06902.4565
H41.07962.10321.83972.45653.0690
H52.10321.07963.06902.45651.8397
H62.10321.07962.45653.06901.8397

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.566 C1 C2 H6 121.566
C2 C1 H3 121.566 C2 C1 H4 121.566
H3 C1 H4 116.869 H5 C2 H6 116.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.262      
2 C -0.262      
3 H 0.131      
4 H 0.131      
5 H 0.131      
6 H 0.131      


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 -15.559 0.000 0.000
y 0.000 -12.415 0.000
z 0.000 0.000 -12.350
Traceless
 xyz
x -3.176 0.000 0.000
y 0.000 1.539 0.000
z 0.000 0.000 1.637
Polar
3z2-r23.274
x2-y2-3.144
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.284 0.000 0.000
y 0.000 3.342 0.000
z 0.000 0.000 4.971


<r2> (average value of r2) Å2
<r2> 23.091
(<r2>)1/2 4.805

State 2 (3A1)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-78.441799
Energy at 298.15K 
HF Energy-78.337361
Nuclear repulsion energy31.977941
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/cc-pVTZ
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 3129 2989 0.00 263.14 0.03 0.06
2 A1 1469 1404 0.00 21.95 0.55 0.71
3 A1 1145 1094 0.00 0.98 0.10 0.18
4 B1 716 684 0.00 6.05 0.75 0.86
5 B2 3135 2995 19.78 53.87 0.75 0.86
6 B2 1448 1384 0.45 0.01 0.75 0.86
7 E 3211 3068 7.23 72.98 0.75 0.86
7 E 3211 3068 7.23 72.98 0.75 0.86
8 E 942 900 1.05 0.93 0.75 0.86
8 E 942 900 1.05 0.93 0.75 0.86
9 E 425 406 53.36 0.58 0.75 0.86
9 E 425 406 53.36 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10098.8 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 9648.4 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
4.93393 0.80517 0.80517

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.722
C2 0.000 0.000 -0.722
H3 0.000 0.921 1.290
H4 0.000 -0.921 1.290
H5 0.921 0.000 -1.290
H6 -0.921 0.000 -1.290

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.44471.08141.08142.21262.2126
C21.44472.21262.21261.08141.0814
H31.08142.21261.84122.88932.8893
H41.08142.21261.84122.88932.8893
H52.21261.08142.88932.88931.8412
H62.21261.08142.88932.88931.8412

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.268      
2 C -0.268      
3 H 0.134      
4 H 0.134      
5 H 0.134      
6 H 0.134      


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 -14.058 0.000 0.000
y 0.000 -14.051 0.000
z 0.000 0.000 -13.166
Traceless
 xyz
x -0.449 0.000 0.000
y 0.000 -0.439 0.000
z 0.000 0.000 0.889
Polar
3z2-r21.778
x2-y2-0.007
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.934 0.000 0.000
y 0.000 2.932 0.000
z 0.000 0.000 4.368


<r2> (average value of r2) Å2
<r2> 24.898
(<r2>)1/2 4.990