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All results from a given calculation for H2Se2 (hydrogen diselenide)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-4778.220286
Energy at 298.15K 
HF Energy-4778.113200
Nuclear repulsion energy279.308546
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 MP2=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2199 2100 55.04 173.19 0.11 0.20
2 A 707 675 1.18 44.64 0.71 0.83
3 A 315 301 7.47 80.39 0.75 0.86
4 A 258 246 0.22 13.53 0.32 0.48
5 B 2199 2100 60.23 182.71 0.75 0.86
6 B 704 672 11.68 29.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3190.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3046.4 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 MP2=FULL/3-21G
ABC
3.84113 0.06511 0.06510

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.258 -0.030
Se2 0.000 -1.258 -0.030
H3 1.057 1.397 1.015
H4 -1.057 -1.397 1.015

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.51511.49253.0423
Se22.51513.04231.4925
H31.49253.04233.5034
H43.04231.49253.5034

picture of hydrogen diselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 Se2 H4 95.366 Se2 Se1 H3 95.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability