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

using model chemistry: CISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-547.877170
Energy at 298.15K 
HF Energy-547.306325
Nuclear repulsion energy109.714921
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 CISD/cc-pV(T+d)Z
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 1304 1304 42.18      
2 A1 568 568 39.86      
3 B2 1519 1519 245.07      

Unscaled Zero Point Vibrational Energy (zpe) 1695.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1695.2 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 CISD/cc-pV(T+d)Z
ABC
2.07314 0.35380 0.30222

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.357
O2 0.000 1.220 -0.357
O3 0.000 -1.220 -0.357

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41351.4135
O21.41352.4409
O31.41352.4409

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 119.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability