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: B3LYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-78.623180
Energy at 298.15K-78.626363
HF Energy-78.623180
Nuclear repulsion energy33.497933
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 B3LYP/cc-pVTZ
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 3139 3035 0.00 219.02 0.12 0.22
2 Ag 1693 1636 0.00 13.33 0.02 0.04
3 Ag 1382 1336 0.00 34.85 0.35 0.52
4 Au 1067 1032 0.00 0.00 0.00 0.00
5 B1u 3126 3021 17.64 0.00 0.00 0.00
6 B1u 1479 1430 9.26 0.00 0.00 0.00
7 B2g 984 951 0.00 2.05 0.75 0.86
8 B2u 3223 3116 24.39 0.00 0.00 0.00
9 B2u 836 808 0.19 0.00 0.00 0.00
10 B3g 3195 3088 0.00 128.68 0.75 0.86
11 B3g 1247 1205 0.00 0.35 0.75 0.86
12 B3u 979 946 93.37 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11174.4 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 10801.2 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 B3LYP/cc-pVTZ
ABC
4.93335 1.01333 0.84066

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
H3 0.000 0.921 1.232
H4 0.000 -0.921 1.232
H5 0.000 -0.921 -1.232
H6 0.000 0.921 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32421.08261.08262.10572.1057
C21.32422.10572.10571.08261.0826
H31.08262.10571.84133.07542.4632
H41.08262.10571.84132.46323.0754
H52.10571.08263.07542.46321.8413
H62.10571.08262.46323.07541.8413

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.740 C1 C2 H6 121.740
C2 C1 H3 121.740 C2 C1 H4 121.740
H3 C1 H4 116.519 H5 C2 H6 116.519
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.231      
2 C -0.231      
3 H 0.116      
4 H 0.116      
5 H 0.116      
6 H 0.116      


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 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.528 0.000 0.000
y 0.000 -12.432 0.000
z 0.000 0.000 -12.359
Traceless
 xyz
x -3.132 0.000 0.000
y 0.000 1.511 0.000
z 0.000 0.000 1.621
Polar
3z2-r23.243
x2-y2-3.096
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.300 0.000 0.000
y 0.000 3.393 0.000
z 0.000 0.000 5.059


<r2> (average value of r2) Å2
<r2> 23.113
(<r2>)1/2 4.808