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

using model chemistry: ROMP2/daug-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 ROMP2/daug-cc-pVTZ
 hartrees
Energy at 0K-2475.191767
Energy at 298.15K 
HF Energy-2474.715239
Nuclear repulsion energy86.825873
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 ROMP2/daug-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 953 953        

Unscaled Zero Point Vibrational Energy (zpe) 476.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 476.4 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 ROMP2/daug-cc-pVTZ
B
0.46030

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.316
O2 0.000 0.000 -1.342

Atom - Atom Distances (Å)
  Se1 O2
Se11.6577
O21.6577

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.928      
2 O -0.928      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 32.681
(<r2>)1/2 5.717