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

using model chemistry: PBEPBE/TZVP

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 PBEPBE/TZVP
 hartrees
Energy at 0K-2476.318690
Energy at 298.15K 
HF Energy-2476.318690
Nuclear repulsion energy86.011272
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 PBEPBE/TZVP
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 870 860 8.68 23.61 0.33 0.49

Unscaled Zero Point Vibrational Energy (zpe) 434.9 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 430.0 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 PBEPBE/TZVP
B
0.45167

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.319
O2 0.000 0.000 -1.355

Atom - Atom Distances (Å)
  Se1 O2
Se11.6735
O21.6735

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.322      
2 O -0.322      


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 2.171 2.171
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.907 0.000 0.000
y 0.000 -22.907 0.000
z 0.000 0.000 -24.538
Traceless
 xyz
x 0.816 0.000 0.000
y 0.000 0.816 0.000
z 0.000 0.000 -1.632
Polar
3z2-r2-3.263
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 2.116 0.000 0.000
y 0.000 2.116 0.000
z 0.000 0.000 4.957


<r2> (average value of r2) Å2
<r2> 32.783
(<r2>)1/2 5.726