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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2475.275967
Energy at 298.15K 
HF Energy-2474.620457
Nuclear repulsion energy87.759700
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/6-311G*
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 949 949 11.19      

Unscaled Zero Point Vibrational Energy (zpe) 474.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 474.6 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/6-311G*
B
0.47022

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.312
O2 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  Se1 O2
Se11.6401
O21.6401

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