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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2398.894560
Energy at 298.15K-2398.893975
HF Energy-2398.750240
Nuclear repulsion energy25.027564
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/6-31+G**
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 2519 2374 13.31      
2 A1 1141 1076 5.49      
3 B2 2533 2386 16.80      

Unscaled Zero Point Vibrational Energy (zpe) 3096.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2917.8 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/6-31+G**
ABC
8.38331 7.69408 4.01196

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.043 -0.955
H3 0.000 -1.043 -0.955

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45251.4525
H21.45252.0852
H31.45252.0852

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 91.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability