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All results from a given calculation for HSe (Selenium monohydride)

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-2399.209351
Energy at 298.15K 
HF Energy-2399.194228
Nuclear repulsion energy12.150400
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 B2PLYP=FULL/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 2314 2314 80.06 173.88 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 1156.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1156.8 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 B2PLYP=FULL/6-31G
B
7.72458

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.042
H2 0.000 0.000 -1.438

Atom - Atom Distances (Å)
  Se1 H2
Se11.4808
H21.4808

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