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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2474.922899
Energy at 298.15K 
HF Energy-2474.614955
Nuclear repulsion energy85.828691
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/cc-pVDZ
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 941 896 141.02      

Unscaled Zero Point Vibrational Energy (zpe) 470.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 448.1 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/cc-pVDZ
B
0.44975

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.319
O2 0.000 0.000 -1.358

Atom - Atom Distances (Å)
  Se1 O2
Se11.6770
O21.6770

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/cc-pVDZ
 hartrees
Energy at 0K-2474.889905
Energy at 298.15K-2474.887360
Nuclear repulsion energy83.415683
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/cc-pVDZ
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 709 675        

Unscaled Zero Point Vibrational Energy (zpe) 354.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 337.7 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/cc-pVDZ
B
0.42482

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.329
O2 0.000 0.000 -1.397

Atom - Atom Distances (Å)
  Se1 O2
Se11.7255
O21.7255

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