return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-78.031718
Energy at 298.15K-78.034972
HF Energy-78.031718
Nuclear repulsion energy33.690429
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/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 3345 3005 0.00 180.39 0.14 0.24
2 Ag 1856 1668 0.00 17.02 0.09 0.16
3 Ag 1497 1345 0.00 46.45 0.40 0.57
4 Au 1155 1038 0.00 0.00 0.00 0.00
5 B1u 3322 2984 25.15 0.00 0.00 0.00
6 B1u 1610 1447 5.92 0.00 0.00 0.00
7 B2g 1099 988 0.00 3.65 0.75 0.86
8 B2u 3421 3074 40.35 0.00 0.00 0.00
9 B2u 897 806 0.21 0.00 0.00 0.00
10 B3g 3395 3051 0.00 125.28 0.75 0.86
11 B3g 1352 1215 0.00 1.30 0.75 0.86
12 B3u 1095 984 101.19 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 12021.7 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10801.5 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/6-31G*
ABC
5.00287 1.02399 0.85001

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.658
C2 0.000 0.000 -0.658
H3 0.000 0.914 1.226
H4 0.000 -0.914 1.226
H5 0.000 -0.914 -1.226
H6 0.000 0.914 -1.226

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.31701.07591.07592.09432.0943
C21.31702.09432.09431.07591.0759
H31.07592.09431.82853.05822.4514
H41.07592.09431.82852.45143.0582
H52.09431.07593.05822.45141.8285
H62.09431.07592.45143.05821.8285

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.817 C1 C2 H6 121.817
C2 C1 H3 121.817 C2 C1 H4 121.817
H3 C1 H4 116.366 H5 C2 H6 116.366
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.353      
2 C -0.353      
3 H 0.176      
4 H 0.176      
5 H 0.176      
6 H 0.176      


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 0.000 0.000 0.000 0.000
AIM 0.000 0.000 0.000 0.000
ESP 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.375 0.000 0.000
y 0.000 -12.238 0.000
z 0.000 0.000 -11.981
Traceless
 xyz
x -3.265 0.000 0.000
y 0.000 1.440 0.000
z 0.000 0.000 1.825
Polar
3z2-r23.650
x2-y2-3.137
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.229 0.000 0.000
y 0.000 2.894 0.000
z 0.000 0.000 4.707


<r2> (average value of r2) Å2
<r2> 22.799
(<r2>)1/2 4.775