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

using model chemistry: CCSD(T)=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 2Π
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2400.923364
Energy at 298.15K 
HF Energy-2400.373709
Nuclear repulsion energy12.251392
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(T)=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 2415 2415        

Unscaled Zero Point Vibrational Energy (zpe) 1207.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1207.2 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(T)=FULL/6-311+G(3df,2p)
B
7.85418

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 0.042
H2 0.000 0.000 -1.427

Atom - Atom Distances (Å)
  Se1 H2
Se11.4685
H21.4685

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