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

using model chemistry: MP3=FULL/6-31G

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 MP3=FULL/6-31G
 hartrees
Energy at 0K-2472.305727
Energy at 298.15K 
HF Energy-2472.121405
Nuclear repulsion energy84.512136
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 MP3=FULL/6-31G
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 1047 1047 248.50      

Unscaled Zero Point Vibrational Energy (zpe) 523.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 523.6 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 MP3=FULL/6-31G
B
0.43606

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
O2 0.000 0.000 -1.379

Atom - Atom Distances (Å)
  Se1 O2
Se11.7031
O21.7031

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability