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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-2474.929180
Energy at 298.15K 
HF Energy-2474.618158
Nuclear repulsion energy86.346492
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 MP2/6-311G**
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 906 861 110.93      

Unscaled Zero Point Vibrational Energy (zpe) 453.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 430.4 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 MP2/6-311G**
B
0.45520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.318
O2 0.000 0.000 -1.349

Atom - Atom Distances (Å)
  Se1 O2
Se11.6670
O21.6670

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 MP2/6-311G**
 hartrees
Energy at 0K-2474.896419
Energy at 298.15K-2474.893871
Nuclear repulsion energy84.058734
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 MP2/6-311G**
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 702 667 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 351.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 333.7 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 MP2/6-311G**
B
0.43139

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 -1.386

Atom - Atom Distances (Å)
  Se1 O2
Se11.7123
O21.7123

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