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All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: LSDA/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at LSDA/cc-pCVTZ
 hartrees
Energy at 0K-472.009726
Energy at 298.15K 
HF Energy-472.009726
Nuclear repulsion energy45.471133
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 LSDA/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 1153 1153 12.84 20.96 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 576.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 576.5 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 LSDA/cc-pCVTZ
B
0.71258

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.497
O2 0.000 0.000 -0.993

Atom - Atom Distances (Å)
  S1 O2
S11.4896
O21.4896

picture of Sulfur monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.257      
2 O -0.257      


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 1.469 1.469
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.515 0.000 0.000
y 0.000 -17.515 0.000
z 0.000 0.000 -18.045
Traceless
 xyz
x 0.265 0.000 0.000
y 0.000 0.265 0.000
z 0.000 0.000 -0.530
Polar
3z2-r2-1.060
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 2.116 0.000 0.000
y 0.000 2.116 0.000
z 0.000 0.000 3.730


<r2> (average value of r2) Å2
<r2> 22.885
(<r2>)1/2 4.784