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

using model chemistry: CCSD=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31+G**
 hartrees
Energy at 0K-547.707954
Energy at 298.15K-547.708868
HF Energy-547.170388
Nuclear repulsion energy106.410704
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 CCSD=FULL/6-31+G**
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 1171 1171 32.05      
2 A1 515 515 41.58      
3 B2 1365 1365 218.45      

Unscaled Zero Point Vibrational Energy (zpe) 1525.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1525.1 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 CCSD=FULL/6-31+G**
ABC
1.90914 0.33486 0.28489

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.372
O2 0.000 1.254 -0.372
O3 0.000 -1.254 -0.372

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45801.4580
O21.45802.5089
O31.45802.5089

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 118.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability