return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: CCSD=FULL/SDD

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/SDD
 hartrees
Energy at 0K-547.443010
Energy at 298.15K-547.443720
HF Energy-546.972572
Nuclear repulsion energy96.887243
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/SDD
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 862 862 1.47      
2 A1 401 401 31.47      
3 B2 947 947 57.59      

Unscaled Zero Point Vibrational Energy (zpe) 1105.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1105.1 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/SDD
ABC
1.32930 0.29391 0.24069

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.445
O2 0.000 1.339 -0.445
O3 0.000 -1.339 -0.445

Atom - Atom Distances (Å)
  S1 O2 O3
S11.60811.6081
O21.60812.6780
O31.60812.6780

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 112.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability