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

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-2401.127045
Energy at 298.15K-2401.126456
HF Energy-2400.971212
Nuclear repulsion energy24.822261
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 CID/cc-pVDZ
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 2520 2329 17.52      
2 A1 1101 1017 5.40      
3 B2 2534 2341 24.13      

Unscaled Zero Point Vibrational Energy (zpe) 3077.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2843.3 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 CID/cc-pVDZ
ABC
8.24456 7.56987 3.94641

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.051 -0.963
H3 0.000 -1.051 -0.963

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46451.4645
H21.46452.1022
H31.46452.1022

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 91.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability