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

using model chemistry: G2

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 G2
 hartrees
Energy at 0K-2475.069777
Energy at 298.15K-2475.066432
HF Energy-2472.379369
Nuclear repulsion energy89.427561
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 HF/6-31G*
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 1103 1039 17.29      

Unscaled Zero Point Vibrational Energy (zpe) 551.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 519.6 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/6-31G*
B
0.45205

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 -1.354

Atom - Atom Distances (Å)
  Se1 O2
Se11.6727
O21.6727

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 G2
 hartrees
Energy at 0K-2475.041589
Energy at 298.15K-2475.039157
Nuclear repulsion energy89.490301
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 HF/6-31G*
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 1103 1039 17.29      

Unscaled Zero Point Vibrational Energy (zpe) 551.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 519.6 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/6-31G*
B
0.43147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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
Se11.7122
O21.7122

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