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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-13.276876
Energy at 298.15K-13.280119
HF Energy-13.276876
Nuclear repulsion energy19.608745
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 HF/CEP-121G*
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 3313 2993 0.00 197.59 0.18 0.31
2 Ag 1806 1632 0.00 27.84 0.06 0.12
3 Ag 1464 1323 0.00 56.00 0.34 0.50
4 Au 1134 1025 0.00 0.00 0.00 0.00
5 B1u 3292 2974 28.63 0.00 0.00 0.00
6 B1u 1586 1433 7.84 0.00 0.00 0.00
7 B2g 1074 971 0.00 6.41 0.75 0.86
8 B2u 3402 3073 50.23 0.00 0.00 0.00
9 B2u 881 795 0.32 0.00 0.00 0.00
10 B3g 3374 3048 0.00 126.46 0.75 0.86
11 B3g 1334 1205 0.00 1.09 0.75 0.86
12 B3u 1078 974 133.46 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11869.2 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10722.6 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 HF/CEP-121G*
ABC
4.96230 1.01221 0.84072

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

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 0.918 1.230
H4 0.000 -0.918 1.230
H5 0.000 -0.918 -1.230
H6 0.000 0.918 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32671.07851.07852.10372.1037
C21.32672.10372.10371.07851.0785
H31.07852.10371.83603.06882.4590
H41.07852.10371.83602.45903.0688
H52.10371.07853.06882.45901.8360
H62.10371.07852.45903.06881.8360

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.666 C1 C2 H6 121.666
C2 C1 H3 121.666 C2 C1 H4 121.666
H3 C1 H4 116.669 H5 C2 H6 116.669
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.350      
2 C -0.350      
3 H 0.175      
4 H 0.175      
5 H 0.175      
6 H 0.175      


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 -15.975 0.000 0.000
y 0.000 -12.235 0.000
z 0.000 0.000 -11.975
Traceless
 xyz
x -3.870 0.000 0.000
y 0.000 1.740 0.000
z 0.000 0.000 2.130
Polar
3z2-r24.260
x2-y2-3.740
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.937 0.000 0.000
y 0.000 2.991 0.000
z 0.000 0.000 5.161


<r2> (average value of r2) Å2
<r2> 21.304
(<r2>)1/2 4.616