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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-2398.574289
Energy at 298.15K-2398.573705
HF Energy-2398.504305
Nuclear repulsion energy24.505862
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/6-31G
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 2264 2172 57.70      
2 A1 1152 1106 22.40      
3 B2 2278 2185 69.86      

Unscaled Zero Point Vibrational Energy (zpe) 2846.8 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2731.5 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/6-31G
ABC
8.05603 7.36099 3.84642

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.066 -0.974
H3 0.000 -1.066 -0.974

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.48341.4834
H21.48342.1318
H31.48342.1318

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 91.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability