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

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-2474.158497
Energy at 298.15K 
HF Energy-2474.158497
Nuclear repulsion energy87.719434
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 PBE1PBE/6-31+G**
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 983 939 14.90 34.11 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 491.2 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 469.3 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 PBE1PBE/6-31+G**
B
0.46979

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

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 -1.328

Atom - Atom Distances (Å)
  Se1 O2
Se11.6409
O21.6409

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.383      
2 O -0.383      


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 2.226 2.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.941 0.000 0.000
y 0.000 -22.941 0.000
z 0.000 0.000 -24.777
Traceless
 xyz
x 0.918 0.000 0.000
y 0.000 0.918 0.000
z 0.000 0.000 -1.836
Polar
3z2-r2-3.672
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 2.685 0.000 0.000
y 0.000 2.685 0.000
z 0.000 0.000 5.131


<r2> (average value of r2) Å2
<r2> 32.148
(<r2>)1/2 5.670