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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-4803.562518
Energy at 298.15K 
HF Energy-4803.372730
Nuclear repulsion energy296.205918
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/TZVP
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 2423 2312 15.76 195.66 0.09 0.17
2 A 755 720 0.09 25.50 0.50 0.67
3 A 369 352 6.91 26.81 0.75 0.86
4 A 287 274 0.01 13.26 0.28 0.43
5 B 2424 2313 19.93 150.02 0.75 0.86
6 B 751 717 10.75 10.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3504.0 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 3343.5 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/TZVP
ABC
3.99177 0.07381 0.07381

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.180 -0.029
Se2 0.000 -1.180 -0.029
H3 1.032 1.343 1.001
H4 -1.032 -1.343 1.001

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.36031.46702.9143
Se22.36032.91431.4670
H31.46702.91433.3874
H42.91431.46703.3874

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 96.381 Se2 Se1 H3 96.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability