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All results from a given calculation for H2Se (Hydrogen selenide)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2398.893464
Energy at 298.15K-2398.892874
HF Energy-2398.725711
Nuclear repulsion energy24.364242
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2387 2317        
2 A1 1107 1074        
3 B2 2407 2336        

Unscaled Zero Point Vibrational Energy (zpe) 2950.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 2863.9 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/6-31G*
ABC
7.83084 7.39089 3.80225

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.064 -0.988
H3 0.000 -1.064 -0.988

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.49221.4922
H21.49222.1275
H31.49222.1275

picture of Hydrogen selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Se1 H3 90.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability