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

using model chemistry: B2PLYP=FULLultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-2402.369654
Energy at 298.15K 
HF Energy-2402.271902
Nuclear repulsion energy24.861641
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=FULLultrafine/TZVP
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 2461 2461 14.38      
2 A1 1090 1090 3.53      
3 B2 2475 2475 16.92      

Unscaled Zero Point Vibrational Energy (zpe) 3012.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3012.6 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 B2PLYP=FULLultrafine/TZVP
ABC
8.26242 7.60097 3.95895

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.049 -0.962
H3 0.000 -1.049 -0.962

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46221.4622
H21.46222.0979
H31.46222.0979

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 91.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability