return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at ROMP2/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-623.083228
Energy at 298.15K 
HF Energy-622.166798
Nuclear repulsion energy182.617519
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 ROMP2/aug-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' 1057 1057        
2 A2" 495 495        
3 E' 1410 1410        
3 E' 1410 1410        
4 E' 518 518        
4 E' 518 518        

Unscaled Zero Point Vibrational Energy (zpe) 2703.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2703.8 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 ROMP2/aug-cc-pV(T+d)Z
ABC
0.34177 0.34177 0.17089

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pV(T+d)Z

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.434 0.000
O3 1.242 -0.717 0.000
O4 -1.242 -0.717 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.43381.43381.4338
O21.43382.48342.4834
O31.43382.48342.4834
O41.43382.48342.4834

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
Charges from optimized geometry at ROMP2/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.675      
2 O -0.558      
3 O -0.558      
4 O -0.558      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 67.865
(<r2>)1/2 8.238