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All results from a given calculation for SeO (Selenium monoxide)

using model chemistry: B2PLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-2474.192716
Energy at 298.15K 
HF Energy-2474.073486
Nuclear repulsion energy87.493406
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 B2PLYP/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 938 896 7.02 13.97 0.25 0.40

Unscaled Zero Point Vibrational Energy (zpe) 468.9 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 447.8 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 B2PLYP/6-31G(2df,p)
B
0.46737

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.313
O2 0.000 0.000 -1.332

Atom - Atom Distances (Å)
  Se1 O2
Se11.6451
O21.6451

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.366      
2 O -0.366      


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 1.814 1.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.596 0.000 0.000
y 0.000 -22.596 0.000
z 0.000 0.000 -24.160
Traceless
 xyz
x 0.782 0.000 0.000
y 0.000 0.782 0.000
z 0.000 0.000 -1.564
Polar
3z2-r2-3.129
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.049 0.000 0.000
y 0.000 3.049 0.000
z 0.000 0.000 4.633


<r2> (average value of r2) Å2
<r2> 31.965
(<r2>)1/2 5.654