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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-2400.077113
Energy at 298.15K-2400.076527
HF Energy-2400.029000
Nuclear repulsion energy24.532855
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=FULL/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 2439 2313 12.78      
2 A1 1129 1070 3.61      
3 B2 2458 2331 17.46      

Unscaled Zero Point Vibrational Energy (zpe) 3012.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2857.3 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=FULL/6-31G*
ABC
7.93182 7.50050 3.85507

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.057 -0.985
H3 0.000 -1.057 -0.985

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.48531.4853
H21.48532.1149
H31.48532.1149

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 90.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability