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

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-364.747181
Energy at 298.15K 
HF Energy-364.747181
Nuclear repulsion energy38.346034
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 B3LYP/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 1188 1152 59.03 34.97 0.16 0.28

Unscaled Zero Point Vibrational Energy (zpe) 593.8 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 576.2 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 B3LYP/aug-cc-pVDZ
B
0.69341

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.562
O2 0.000 0.000 -0.984

Atom - Atom Distances (Å)
  Si1 O2
Si11.5456
O21.5456

picture of Silicon monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.801      
2 O -0.801      


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 3.200 3.200
CHELPG 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.595 0.000 0.000
y 0.000 -16.595 0.000
z 0.000 0.000 -20.617
Traceless
 xyz
x 2.011 0.000 0.000
y 0.000 2.011 0.000
z 0.000 0.000 -4.022
Polar
3z2-r2-8.045
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.013 0.000 0.000
y 0.000 4.013 0.000
z 0.000 0.000 5.268


<r2> (average value of r2) Å2
<r2> 23.364
(<r2>)1/2 4.834