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

using model chemistry: MP2=FULL/3-21G

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 MP2=FULL/3-21G
 hartrees
Energy at 0K-2389.082685
Energy at 298.15K 
HF Energy-2389.043517
Nuclear repulsion energy12.033430
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/3-21G
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 2205 2106 75.10 158.38 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 1102.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1052.8 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 MP2=FULL/3-21G
B
7.57657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.043
H2 0.000 0.000 -1.452

Atom - Atom Distances (Å)
  Se1 H2
Se11.4952
H21.4952

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