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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-4801.396832
Energy at 298.15K 
HF Energy-4800.950471
Nuclear repulsion energy301.145286
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/cc-pVTZ
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 2514 2387 6.58 198.66 0.08 0.14
2 A 766 727 0.02 17.32 0.45 0.62
3 A 372 354 6.20 12.80 0.75 0.86
4 A 307 291 0.04 10.93 0.23 0.37
5 B 2516 2389 8.67 117.79 0.75 0.86
6 B 759 721 10.59 6.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3616.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3434.0 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/cc-pVTZ
ABC
4.05071 0.07642 0.07641

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.160 -0.029
Se2 0.000 -1.160 -0.029
H3 1.028 1.314 0.990
H4 -1.028 -1.314 0.990

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.31971.45552.8664
Se22.31972.86641.4555
H31.45552.86643.3371
H42.86641.45553.3371

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 96.095 Se2 Se1 H3 96.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability