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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-2476.425896
Energy at 298.15K 
HF Energy-2476.425896
Nuclear repulsion energy88.015499
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 HSEh1PBE/aug-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 Σ 966 929 15.20 31.01 0.27 0.43

Unscaled Zero Point Vibrational Energy (zpe) 482.9 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 464.4 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 HSEh1PBE/aug-cc-pVTZ
B
0.47296

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.311
O2 0.000 0.000 -1.324

Atom - Atom Distances (Å)
  Se1 O2
Se11.6354
O21.6354

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.616      
2 O -0.616      


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 2.094 2.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.861 0.000 0.000
y 0.000 -22.861 0.000
z 0.000 0.000 -24.691
Traceless
 xyz
x 0.915 0.000 0.000
y 0.000 0.915 0.000
z 0.000 0.000 -1.829
Polar
3z2-r2-3.659
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 3.751 0.000 0.000
y 0.000 3.751 0.000
z 0.000 0.000 5.577


<r2> (average value of r2) Å2
<r2> 31.980
(<r2>)1/2 5.655