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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-4796.663580
Energy at 298.15K 
HF Energy-4796.362546
Nuclear repulsion energy299.977466
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/6-31+G**
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 2526 2373 8.98 170.55 0.10 0.18
2 A 788 740 0.05 19.01 0.46 0.63
3 A 384 361 9.21 0.63 0.73 0.85
4 A 316 297 0.05 12.51 0.21 0.35
5 B 2528 2374 11.16 121.19 0.75 0.86
6 B 786 738 11.93 6.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3663.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3440.9 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/6-31+G**
ABC
4.07729 0.07573 0.07572

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.165 -0.029
Se2 0.000 -1.165 -0.029
H3 1.025 1.323 0.987
H4 -1.025 -1.323 0.987

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.33031.45122.8765
Se22.33032.87651.4512
H31.45122.87653.3473
H42.87651.45123.3473

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 96.262 Se2 Se1 H3 96.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability