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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-4798.499943
Energy at 298.15K 
HF Energy-4798.458878
Nuclear repulsion energy284.131217
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 2317 2317 59.47 204.10 0.10 0.18
2 A 785 785 0.61 45.59 0.68 0.81
3 A 332 332 10.97 77.70 0.75 0.86
4 A 260 260 0.17 16.43 0.32 0.48
5 B 2318 2318 67.62 197.93 0.75 0.86
6 B 787 787 8.51 27.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3399.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3399.2 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
3.91505 0.06747 0.06744

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 1.236 -0.029
Se2 0.000 -1.236 -0.029
H3 1.051 1.360 1.001
H4 -1.051 -1.360 1.001

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.47111.47702.9836
Se22.47112.98361.4770
H31.47702.98363.4377
H42.98361.47703.4377

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 94.827 Se2 Se1 H3 94.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability