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

using model chemistry: MP2=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
2 1 yes C*V 1?

State 1 (3Σ)

Jump to S2C1
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-2475.324597
Energy at 298.15K 
HF Energy-2474.618232
Nuclear repulsion energy86.383197
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=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 902 854 104.37      

Unscaled Zero Point Vibrational Energy (zpe) 450.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 427.0 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=FULL/6-311G*
B
0.45558

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.317
O2 0.000 0.000 -1.349

Atom - Atom Distances (Å)
  Se1 O2
Se11.6663
O21.6663

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=FULL/6-311G*
 hartrees
Energy at 0K-2475.291962
Energy at 298.15K-2475.289412
Nuclear repulsion energy84.113399
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=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 701 664 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 350.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 332.1 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=FULL/6-311G*
B
0.43196

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -1.385

Atom - Atom Distances (Å)
  Se1 O2
Se11.7112
O21.7112

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