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All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: QCISD(TQ)/6-31G*

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(TQ)/6-31G*
 hartrees
Energy at 0K-1192.911610
Energy at 298.15K-1192.911966
HF Energy-1192.468767
Nuclear repulsion energy178.993661
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(TQ)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 B2 648 648        
2 A1 562 562        
3 A1 254 254        

Unscaled Zero Point Vibrational Energy (zpe) 731.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 731.9 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(TQ)/6-31G*
ABC
0.74957 0.09486 0.08420

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.685
S2 0.000 1.667 -0.342
S3 0.000 -1.667 -0.342

Atom - Atom Distances (Å)
  S1 S2 S3
S11.95811.9581
S21.95813.3342
S31.95813.3342

picture of Sulfur trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 S3 116.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability