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

using model chemistry: B2PLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-541.682830
Energy at 298.15K-541.683484
HF Energy-541.572763
Nuclear repulsion energy95.474080
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 B2PLYP/STO-3G
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 923 923 3.82 3.13 0.19 0.32
2 A1 397 397 11.49 3.23 0.74 0.85
3 B2 1011 1011 8.74 7.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1164.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1164.9 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 B2PLYP/STO-3G
ABC
1.11081 0.30309 0.23812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.487
O2 0.000 1.319 -0.487
O3 0.000 -1.319 -0.487

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63941.6394
O21.63942.6372
O31.63942.6372

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 107.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.463      
2 O -0.232      
3 O -0.232      


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 1.286 1.286
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.432 0.000 0.000
y 0.000 -22.849 0.000
z 0.000 0.000 -20.208
Traceless
 xyz
x 3.097 0.000 0.000
y 0.000 -3.529 0.000
z 0.000 0.000 0.432
Polar
3z2-r20.864
x2-y24.417
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.564 0.000 0.000
y 0.000 2.723 0.000
z 0.000 0.000 1.194


<r2> (average value of r2) Å2
<r2> 48.212
(<r2>)1/2 6.943