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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B97D3/daug-cc-pVTZ

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 B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-78.569346
Energy at 298.15K-78.572491
HF Energy-78.569346
Nuclear repulsion energy33.333926
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/daug-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 3089 3089 0.00 230.67 0.10 0.19
2 Ag 1648 1648 0.00 31.67 0.01 0.02
3 Ag 1353 1353 0.00 41.90 0.20 0.33
4 Au 1042 1042 0.00 0.00 0.00 0.00
5 B1u 3076 3076 22.27 0.00 0.00 0.00
6 B1u 1446 1446 7.91 0.00 0.00 0.00
7 B2g 940 940 0.00 2.49 0.75 0.86
8 B2u 3175 3175 28.39 0.00 0.00 0.00
9 B2u 816 816 0.05 0.00 0.00 0.00
10 B3g 3145 3145 0.00 131.84 0.75 0.86
11 B3g 1219 1219 0.00 0.03 0.75 0.86
12 B3u 948 948 93.08 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 10948.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10948.4 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/daug-cc-pVTZ
ABC
4.88900 1.00291 0.83220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

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 0.925 1.237
H4 0.000 -0.925 1.237
H5 0.000 -0.925 -1.237
H6 0.000 0.925 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33151.08721.08722.11592.1159
C21.33152.11592.11591.08721.0872
H31.08722.11591.84973.08962.4747
H41.08722.11591.84972.47473.0896
H52.11591.08723.08962.47471.8497
H62.11591.08722.47473.08961.8497

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.719 C1 C2 H6 121.719
C2 C1 H3 121.719 C2 C1 H4 121.719
H3 C1 H4 116.562 H5 C2 H6 116.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.799      
2 C -0.799      
3 H 0.399      
4 H 0.399      
5 H 0.399      
6 H 0.399      


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 -15.635 0.000 0.000
y 0.000 -12.460 0.000
z 0.000 0.000 -12.430
Traceless
 xyz
x -3.190 0.000 0.000
y 0.000 1.573 0.000
z 0.000 0.000 1.617
Polar
3z2-r23.234
x2-y2-3.175
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.458 0.000 0.000
y 0.000 3.896 0.000
z 0.000 0.000 5.392


<r2> (average value of r2) Å2
<r2> 23.301
(<r2>)1/2 4.827

State 2 (3A1)

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-78.467451
Energy at 298.15K 
HF Energy-78.467451
Nuclear repulsion energy31.888476
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/daug-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 3026 3026 0.00 353.15 0.04 0.07
2 A1 1412 1412 0.00 26.13 0.52 0.68
3 A1 1135 1135 0.00 0.81 0.00 0.00
4 B1 724 724 0.00 0.20 0.75 0.86
5 B2 3032 3032 31.46 39.07 0.75 0.86
6 B2 1391 1391 1.11 0.18 0.75 0.86
7 E 3098 3098 11.88 104.77 0.75 0.86
7 E 3098 3098 11.88 104.77 0.75 0.86
8 E 901 901 0.90 0.19 0.75 0.86
8 E 901 901 0.90 0.19 0.75 0.86
9 E 436 436 50.15 0.01 0.75 0.86
9 E 436 436 50.15 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9795.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9795.0 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 B97D3/daug-cc-pVTZ
ABC
4.87914 0.80427 0.80427

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.720
C2 0.000 0.000 -0.720
H3 0.000 0.926 1.297
H4 0.000 -0.926 1.297
H5 0.926 0.000 -1.297
H6 -0.926 0.000 -1.297

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.44031.09101.09102.21992.2199
C21.44032.21992.21991.09101.0910
H31.09102.21991.85152.90652.9065
H41.09102.21991.85152.90652.9065
H52.21991.09102.90652.90651.8515
H62.21991.09102.90652.90651.8515

picture of Ethylene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.732      
2 C -0.732      
3 H 0.366      
4 H 0.366      
5 H 0.366      
6 H 0.366      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.894 0.000 0.000
y 0.000 3.894 0.000
z 0.000 0.000 5.276


<r2> (average value of r2) Å2
<r2> 25.040
(<r2>)1/2 5.004