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

using model chemistry: QCISD/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/LANL2DZ
 hartrees
Energy at 0K-159.744938
Energy at 298.15K-159.745396
HF Energy-159.363133
Nuclear repulsion energy43.251639
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 QCISD/LANL2DZ
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 775 739 0.07      
2 A1 361 345 25.46      
3 B2 520 496 269.84      

Unscaled Zero Point Vibrational Energy (zpe) 828.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 789.7 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 QCISD/LANL2DZ
ABC
1.26190 0.28152 0.23017

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.457
O2 0.000 1.368 -0.457
O3 0.000 -1.368 -0.457

Atom - Atom Distances (Å)
  S1 O2 O3
S11.64541.6454
O21.64542.7363
O31.64542.7363

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 112.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability