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All results from a given calculation for SO3 (Sulfur trioxide)

using model chemistry: CCSD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD/daug-cc-pVDZ
 hartrees
Energy at 0K-622.776204
Energy at 298.15K-622.778180
HF Energy-622.021948
Nuclear repulsion energy178.846711
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/daug-cc-pVDZ
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' 1017 1017 0.00      
2 A2" 477 477 31.49      
3 E' 1322 1322 184.19      
3 E' 1322 1322 184.20      
4 E' 493 493 26.54      
4 E' 493 493 26.53      

Unscaled Zero Point Vibrational Energy (zpe) 2561.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2561.6 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/daug-cc-pVDZ
ABC
0.32774 0.32774 0.16387

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.464 0.000
O3 1.268 -0.732 0.000
O4 -1.268 -0.732 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.46421.46421.4642
O21.46422.53602.5360
O31.46422.53602.5360
O41.46422.53602.5360

picture of Sulfur trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 120.000 O2 S1 O4 120.000
O3 S1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability