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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-364.143177
Energy at 298.15K 
HF Energy-363.791551
Nuclear repulsion energy39.282606
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=FULL/6-31G(2df,p)
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 1292 1217 29.32      

Unscaled Zero Point Vibrational Energy (zpe) 646.0 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 608.2 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=FULL/6-31G(2df,p)
B
0.72770

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
O2 0.000 0.000 -0.960

Atom - Atom Distances (Å)
  Si1 O2
Si11.5088
O21.5088

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