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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-2401.258299
Energy at 298.15K-2401.257710
HF Energy-2401.000143
Nuclear repulsion energy24.960379
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 MP4/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 2487 2395        
2 A1 1103 1062        
3 B2 2499 2406        

Unscaled Zero Point Vibrational Energy (zpe) 3044.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2931.5 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 MP4/TZVP
ABC
8.33673 7.65423 3.99046

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.045 -0.958
H3 0.000 -1.045 -0.958

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45641.4564
H21.45642.0906
H31.45642.0906

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 91.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability