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

using model chemistry: HF/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-547.179428
Energy at 298.15K-547.180413
HF Energy-547.179428
Nuclear repulsion energy108.725230
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-pVDZ
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 1326 1204 61.13 28.26 0.22 0.36
2 A1 589 535 58.75 3.19 0.74 0.85
3 B2 1513 1374 311.79 10.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1713.7 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 1556.1 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-pVDZ
ABC
1.93681 0.35259 0.29829

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.369
O2 0.000 1.223 -0.369
O3 0.000 -1.223 -0.369

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42791.4279
O21.42792.4450
O31.42792.4450

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 117.779
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.947      
2 O -0.473      
3 O -0.473      


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 2.296 2.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.229 0.000 0.000
y 0.000 -27.839 0.000
z 0.000 0.000 -22.449
Traceless
 xyz
x 4.915 0.000 0.000
y 0.000 -6.500 0.000
z 0.000 0.000 1.585
Polar
3z2-r23.169
x2-y27.610
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.709 0.000 0.000
y 0.000 3.894 0.000
z 0.000 0.000 2.022


<r2> (average value of r2) Å2
<r2> 42.949
(<r2>)1/2 6.554