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

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**
 hartrees
Energy at 0K-364.716383
Energy at 298.15K 
HF Energy-364.716383
Nuclear repulsion energy38.686096
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 TPSSh/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 Σ 1218 1172 50.88 31.51 0.33 0.49

Unscaled Zero Point Vibrational Energy (zpe) 608.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 586.1 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 TPSSh/6-31+G**
B
0.70577

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.557
O2 0.000 0.000 -0.975

Atom - Atom Distances (Å)
  Si1 O2
Si11.5320
O21.5320

picture of Silicon monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.402      
2 O -0.402      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.025 3.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.344 0.000 0.000
y 0.000 3.344 0.000
z 0.000 0.000 5.212


<r2> (average value of r2) Å2
<r2> 23.097
(<r2>)1/2 4.806