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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-2401.249135
Energy at 298.15K-2401.248547
HF Energy-2401.000157
Nuclear repulsion energy24.968986
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 CCD/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 2493 2364 15.52      
2 A1 1111 1053 4.58      
3 B2 2504 2374 19.44      

Unscaled Zero Point Vibrational Energy (zpe) 3054.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2895.5 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 CCD/TZVP
ABC
8.36376 7.64154 3.99318

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.046 -0.956
H3 0.000 -1.046 -0.956

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45591.4559
H21.45592.0923
H31.45592.0923

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 91.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability