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 SeO (Selenium monoxide)

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-84.474127
Energy at 298.15K 
HF Energy-84.474127
Nuclear repulsion energy14.774299
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/SDD
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 847 847 0.07 29.06 0.41 0.58

Unscaled Zero Point Vibrational Energy (zpe) 423.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 423.4 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 wB97X-D/SDD
B
0.42793

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
O2 0.000 0.000 -1.392

Atom - Atom Distances (Å)
  Se1 O2
Se11.7192
O21.7192

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.454      
2 O -0.454      


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 2.553 2.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.155 0.000 0.000
y 0.000 -19.155 0.000
z 0.000 0.000 -21.572
Traceless
 xyz
x 1.208 0.000 0.000
y 0.000 1.208 0.000
z 0.000 0.000 -2.417
Polar
3z2-r2-4.833
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 0.839 0.000 0.000
y 0.000 0.839 0.000
z 0.000 0.000 5.065


<r2> (average value of r2) Å2
<r2> 28.607
(<r2>)1/2 5.349