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All results from a given calculation for SiSe (Silicon Monoselenide)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2690.502311
Energy at 298.15K-2690.500015
HF Energy-2690.420336
Nuclear repulsion energy120.162882
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 561 539 23.26      

Unscaled Zero Point Vibrational Energy (zpe) 280.3 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 269.6 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/aug-cc-pVDZ
B
0.18513

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.485
Se2 0.000 0.000 0.611

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0962
Se22.0962

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability