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

using model chemistry: CCSD(T)/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)/6-31G*
 hartrees
Energy at 0K-2398.862492
Energy at 298.15K-2398.861902
HF Energy-2398.725675
Nuclear repulsion energy24.350869
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)/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 2383 2293        
2 A1 1107 1065        
3 B2 2402 2311        

Unscaled Zero Point Vibrational Energy (zpe) 2946.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2834.6 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)/6-31G*
ABC
7.82213 7.38284 3.79807

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -0.989
H3 0.000 -1.064 -0.989

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.49301.4930
H21.49302.1287
H31.49302.1287

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 90.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability