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

using model chemistry: CCSD/6-31G(2df,p)

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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2472.922804
Energy at 298.15K 
HF Energy-2472.565989
Nuclear repulsion energy88.347497
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 CCSD/6-31G(2df,p)
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 997 943 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 498.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 471.5 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 CCSD/6-31G(2df,p)
B
0.47654

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.310
O2 0.000 0.000 -1.319

Atom - Atom Distances (Å)
  Se1 O2
Se11.6292
O21.6292

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