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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-78.543397
Energy at 298.15K-78.546530
HF Energy-78.543397
Nuclear repulsion energy33.124654
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 BLYP/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 3080 3056 0.00 193.75 0.12 0.21
2 Ag 1659 1646 0.00 5.41 0.08 0.15
3 Ag 1353 1342 0.00 35.14 0.43 0.60
4 Au 1040 1032 0.00 0.00 0.00 0.00
5 B1u 3066 3042 20.31 0.00 0.00 0.00
6 B1u 1448 1437 3.98 0.00 0.00 0.00
7 B2g 913 906 0.00 0.21 0.75 0.86
8 B2u 3164 3140 36.85 0.00 0.00 0.00
9 B2u 811 805 0.64 0.00 0.00 0.00
10 B3g 3137 3113 0.00 126.14 0.75 0.86
11 B3g 1210 1201 0.00 1.90 0.75 0.86
12 B3u 942 935 70.32 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 10911.4 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 10827.4 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 BLYP/6-31G**
ABC
4.84800 0.98887 0.82134

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.929 1.247
H4 0.000 -0.929 1.247
H5 0.000 -0.929 -1.247
H6 0.000 0.929 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34001.09361.09362.13062.1306
C21.34002.13062.13061.09361.0936
H31.09362.13061.85753.11052.4950
H41.09362.13061.85752.49503.1105
H52.13061.09363.11052.49501.8575
H62.13061.09362.49503.11051.8575

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.873 C1 C2 H6 121.873
C2 C1 H3 121.873 C2 C1 H4 121.873
H3 C1 H4 116.253 H5 C2 H6 116.253
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.170      
2 C -0.170      
3 H 0.085      
4 H 0.085      
5 H 0.085      
6 H 0.085      


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 -14.939 0.000 0.000
y 0.000 -12.237 0.000
z 0.000 0.000 -12.137
Traceless
 xyz
x -2.752 0.000 0.000
y 0.000 1.301 0.000
z 0.000 0.000 1.451
Polar
3z2-r22.901
x2-y2-2.702
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.331 0.000 0.000
y 0.000 3.147 0.000
z 0.000 0.000 4.641


<r2> (average value of r2) Å2
<r2> 23.247
(<r2>)1/2 4.822