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: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-78.060062
Energy at 298.15K-78.063269
HF Energy-78.060062
Nuclear repulsion energy33.393297
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 HSEh1PBE/3-21G
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 3182 3065 0.00 158.90 0.12 0.21
2 Ag 1720 1657 0.00 6.54 0.10 0.18
3 Ag 1431 1379 0.00 33.07 0.45 0.63
4 Au 1085 1045 0.00 0.00 0.00 0.00
5 B1u 3165 3049 11.34 0.00 0.00 0.00
6 B1u 1529 1473 10.38 0.00 0.00 0.00
7 B2g 1011 974 0.00 1.55 0.75 0.86
8 B2u 3269 3149 21.60 0.00 0.00 0.00
9 B2u 876 843 3.14 0.00 0.00 0.00
10 B3g 3237 3118 0.00 109.00 0.75 0.86
11 B3g 1285 1238 0.00 1.09 0.75 0.86
12 B3u 998 961 128.70 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11392.8 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 10974.7 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 HSEh1PBE/3-21G
ABC
4.91101 1.00653 0.83533

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.923 1.237
H4 0.000 -0.923 1.237
H5 0.000 -0.923 -1.237
H6 0.000 0.923 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32791.08621.08622.11302.1130
C21.32792.11302.11301.08621.0862
H31.08622.11301.84553.08642.4738
H41.08622.11301.84552.47383.0864
H52.11301.08623.08642.47381.8455
H62.11301.08622.47383.08641.8455

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.836 C1 C2 H6 121.836
C2 C1 H3 121.836 C2 C1 H4 121.836
H3 C1 H4 116.329 H5 C2 H6 116.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.425      
2 C -0.425      
3 H 0.212      
4 H 0.212      
5 H 0.212      
6 H 0.212      


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 -15.399 0.000 0.000
y 0.000 -12.035 0.000
z 0.000 0.000 -11.852
Traceless
 xyz
x -3.455 0.000 0.000
y 0.000 1.590 0.000
z 0.000 0.000 1.865
Polar
3z2-r23.730
x2-y2-3.363
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.926 0.000 0.000
y 0.000 2.818 0.000
z 0.000 0.000 4.355


<r2> (average value of r2) Å2
<r2> 22.995
(<r2>)1/2 4.795