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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2475.463364
Energy at 298.15K 
HF Energy-2474.648894
Nuclear repulsion energy87.652718
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/6-311+G(3df,2p)
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 951 897 68.96 108.78 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 475.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 448.5 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/6-311+G(3df,2p)
B
0.46907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.313
O2 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  Se1 O2
Se11.6421
O21.6421

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