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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-78.555873
Energy at 298.15K-78.559052
HF Energy-78.555873
Nuclear repulsion energy33.384419
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 wB97X-D/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 3193 3029 0.00 180.90 0.13 0.23
2 Ag 1744 1654 0.00 8.64 0.06 0.11
3 Ag 1408 1335 0.00 35.41 0.43 0.60
4 Au 1077 1022 0.00 0.00 0.00 0.00
5 B1u 3173 3010 18.68 0.00 0.00 0.00
6 B1u 1498 1421 7.12 0.00 0.00 0.00
7 B2g 983 932 0.00 0.88 0.75 0.86
8 B2u 3277 3108 29.76 0.00 0.00 0.00
9 B2u 844 801 0.82 0.00 0.00 0.00
10 B3g 3253 3086 0.00 119.65 0.75 0.86
11 B3g 1255 1190 0.00 1.51 0.75 0.86
12 B3u 989 939 97.19 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11347.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 10762.8 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 wB97X-D/6-31G*
ABC
4.89558 1.00697 0.83518

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

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 0.924 1.236
H4 0.000 -0.924 1.236
H5 0.000 -0.924 -1.236
H6 0.000 0.924 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32811.08681.08682.11282.1128
C21.32812.11282.11281.08681.0868
H31.08682.11281.84843.08642.4717
H41.08682.11281.84842.47173.0864
H52.11281.08683.08642.47171.8484
H62.11281.08682.47173.08641.8484

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.744 C1 C2 H6 121.744
C2 C1 H3 121.744 C2 C1 H4 121.744
H3 C1 H4 116.513 H5 C2 H6 116.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.335      
2 C -0.335      
3 H 0.168      
4 H 0.168      
5 H 0.168      
6 H 0.168      


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 -15.088 0.000 0.000
y 0.000 -11.955 0.000
z 0.000 0.000 -11.823
Traceless
 xyz
x -3.199 0.000 0.000
y 0.000 1.500 0.000
z 0.000 0.000 1.698
Polar
3z2-r23.397
x2-y2-3.133
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.265 0.000 0.000
y 0.000 3.024 0.000
z 0.000 0.000 4.596


<r2> (average value of r2) Å2
<r2> 22.910
(<r2>)1/2 4.786