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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: HF/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pCVTZ
 hartrees
Energy at 0K-547.306360
Energy at 298.15K 
HF Energy-547.306360
Nuclear repulsion energy111.202423
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 HF/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 A1 1392 1271 61.00 25.13 0.19 0.32
2 A1 612 559 52.17 2.27 0.67 0.80
3 B2 1601 1462 330.72 8.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1802.2 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 1645.6 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 HF/cc-pCVTZ
ABC
2.10013 0.36493 0.31090

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.354
O2 0.000 1.202 -0.354
O3 0.000 -1.202 -0.354

Atom - Atom Distances (Å)
  S1 O2 O3
S11.39501.3950
O21.39502.4034
O31.39502.4034

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 118.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.855      
2 O -0.427      
3 O -0.427      


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 1.942 1.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.262 0.000 0.000
y 0.000 -27.245 0.000
z 0.000 0.000 -22.528
Traceless
 xyz
x 4.625 0.000 0.000
y 0.000 -5.850 0.000
z 0.000 0.000 1.225
Polar
3z2-r22.450
x2-y26.983
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.172 0.000 0.000
y 0.000 3.939 0.000
z 0.000 0.000 2.487


<r2> (average value of r2) Å2
<r2> 41.701
(<r2>)1/2 6.458