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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1?

State 1 (3Σ)

Jump to S2C1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-84.089501
Energy at 298.15K 
HF Energy-83.914886
Nuclear repulsion energy14.843102
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 MP2/SDD
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 1201 1159 1471.81      

Unscaled Zero Point Vibrational Energy (zpe) 600.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 579.4 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 MP2/SDD
B
0.43193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
O2 0.000 0.000 -1.385

Atom - Atom Distances (Å)
  Se1 O2
Se11.7113
O21.7113

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

State 2 (1?)

Jump to S1C1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-84.071513
Energy at 298.15K-84.068899
Nuclear repulsion energy13.649213
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 MP2/SDD
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 583 563 153.56      

Unscaled Zero Point Vibrational Energy (zpe) 291.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 281.3 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 MP2/SDD
B
0.36524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.354
O2 0.000 0.000 -1.506

Atom - Atom Distances (Å)
  Se1 O2
Se11.8610
O21.8610

picture of Selenium monoxide state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability