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

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-160.338556
Energy at 298.15K-160.339305
HF Energy-160.338556
Nuclear repulsion energy44.775737
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 wB97X-D/LANL2DZ
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 927 927 3.03 24.63 0.21 0.34
2 A1 411 411 32.64 9.81 0.74 0.85
3 B2 1008 1008 74.93 14.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1172.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1172.8 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 wB97X-D/LANL2DZ
ABC
1.32473 0.30349 0.24692

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.446
O2 0.000 1.318 -0.446
O3 0.000 -1.318 -0.446

Atom - Atom Distances (Å)
  S1 O2 O3
S11.59131.5913
O21.59132.6354
O31.59132.6354

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 111.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.033      
2 O -0.517      
3 O -0.517      


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 2.926 2.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.568 0.000 0.000
y 0.000 -29.215 0.000
z 0.000 0.000 -22.811
Traceless
 xyz
x 5.445 0.000 0.000
y 0.000 -7.526 0.000
z 0.000 0.000 2.081
Polar
3z2-r24.161
x2-y28.647
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.164 0.000 0.000
y 0.000 5.573 0.000
z 0.000 0.000 2.339


<r2> (average value of r2) Å2
<r2> 47.272
(<r2>)1/2 6.875