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

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 C2 1A
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-4799.000849
Energy at 298.15K 
HF Energy-4798.905577
Nuclear repulsion energy298.740111
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 A 2403 2279 18.62 180.09 0.10 0.17
2 A 783 742 0.00 33.69 0.52 0.68
3 A 387 367 6.22 15.76 0.75 0.86
4 A 307 291 0.00 9.94 0.26 0.41
5 B 2405 2281 24.98 142.99 0.75 0.86
6 B 788 747 12.68 14.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3535.8 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3353.4 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 B2PLYP=FULL/6-31G*
ABC
3.88715 0.07540 0.07540

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.167 -0.030
Se2 0.000 -1.167 -0.030
H3 1.045 1.347 1.014
H4 -1.045 -1.347 1.014

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.33421.48852.9161
Se22.33422.91611.4885
H31.48852.91613.4099
H42.91611.48853.4099

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 96.937 Se2 Se1 H3 96.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability