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

using model chemistry: QCISD/3-21G

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 QCISD/3-21G
 hartrees
Energy at 0K-2463.061705
Energy at 298.15K 
HF Energy-2462.876876
Nuclear repulsion energy82.461304
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 QCISD/3-21G
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 650 630 92.32      

Unscaled Zero Point Vibrational Energy (zpe) 324.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 314.8 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 QCISD/3-21G
B
0.41515

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.332
O2 0.000 0.000 -1.413

Atom - Atom Distances (Å)
  Se1 O2
Se11.7455
O21.7455

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 QCISD/3-21G
 hartrees
Energy at 0K-2463.026948
Energy at 298.15K-2463.024429
Nuclear repulsion energy82.374098
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 QCISD/3-21G
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 779 755 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 389.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 377.4 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 QCISD/3-21G
B
0.41428

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.333
O2 0.000 0.000 -1.415

Atom - Atom Distances (Å)
  Se1 O2
Se11.7473
O21.7473

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