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

using model chemistry: CISD/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 CISD/6-31+G**
 hartrees
Energy at 0K-547.630062
Energy at 298.15K-547.631003
HF Energy-547.173236
Nuclear repulsion energy107.454280
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/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 1236 1140 42.13      
2 A1 538 496 47.97      
3 B2 1431 1319 264.82      

Unscaled Zero Point Vibrational Energy (zpe) 1602.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1477.5 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/6-31+G**
ABC
1.94799 0.34140 0.29049

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.368
O2 0.000 1.242 -0.368
O3 0.000 -1.242 -0.368

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44391.4439
O21.44392.4848
O31.44392.4848

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 118.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability