return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/Def2TZVPP

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 MP3=FULL/Def2TZVPP
 hartrees
Energy at 0K-2475.242095
Energy at 298.15K 
HF Energy-2474.691684
Nuclear repulsion energy88.809886
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 MP3=FULL/Def2TZVPP
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 1008 1008 14.74      

Unscaled Zero Point Vibrational Energy (zpe) 504.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 504.1 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 MP3=FULL/Def2TZVPP
B
0.48154

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.309
O2 0.000 0.000 -1.312

Atom - Atom Distances (Å)
  Se1 O2
Se11.6207
O21.6207

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