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

using model chemistry: ROMP2/cc-pCVDZ

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 ROMP2/cc-pCVDZ
 hartrees
Energy at 0K-472.661265
Energy at 298.15K 
HF Energy-472.326400
Nuclear repulsion energy43.430943
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 ROMP2/cc-pCVDZ
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 949 949        

Unscaled Zero Point Vibrational Energy (zpe) 474.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 474.4 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 ROMP2/cc-pCVDZ
B
0.64995

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.520
O2 0.000 0.000 -1.040

Atom - Atom Distances (Å)
  S1 O2
S11.5597
O21.5597

picture of Sulfur monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.413      
2 O -0.413      


Electric dipole moments


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 24.094
(<r2>)1/2 4.909