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

using model chemistry: B3LYP/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 B3LYP/cc-pCVTZ
 hartrees
Energy at 0K-548.723030
Energy at 298.15K 
HF Energy-548.723030
Nuclear repulsion energy107.822727
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 B3LYP/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 1181 1181 30.43 23.50 0.18 0.31
2 A1 522 522 30.43 3.22 0.68 0.81
3 B2 1385 1385 198.05 9.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1543.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1543.7 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 B3LYP/cc-pCVTZ
ABC
1.98803 0.34240 0.29209

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.364
O2 0.000 1.241 -0.364
O3 0.000 -1.241 -0.364

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43851.4385
O21.43852.4812
O31.43852.4812

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 119.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.658      
2 O -0.329      
3 O -0.329      


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 1.712 1.712
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.643 0.000 0.000
y 0.000 -26.765 0.000
z 0.000 0.000 -22.458
Traceless
 xyz
x 3.969 0.000 0.000
y 0.000 -5.215 0.000
z 0.000 0.000 1.246
Polar
3z2-r22.492
x2-y26.122
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.249 0.000 0.000
y 0.000 4.428 0.000
z 0.000 0.000 2.742


<r2> (average value of r2) Å2
<r2> 43.413
(<r2>)1/2 6.589