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All results from a given calculation for SiO (Silicon monoxide)

using model chemistry: CCSD(T)/cc-pCVTZ

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 CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-364.202482
Energy at 298.15K 
HF Energy-363.841913
Nuclear repulsion energy38.985058
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 CCSD(T)/cc-pCVTZ
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 1232 1190        

Unscaled Zero Point Vibrational Energy (zpe) 616.1 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 595.2 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 CCSD(T)/cc-pCVTZ
B
0.71688

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.553
O2 0.000 0.000 -0.967

Atom - Atom Distances (Å)
  Si1 O2
Si11.5201
O21.5201

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