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

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-1193.037807
Energy at 298.15K-1193.038141
HF Energy-1192.546330
Nuclear repulsion energy177.261123
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)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 B2 624 624        
2 A1 548 548        
3 A1 243 243        

Unscaled Zero Point Vibrational Energy (zpe) 707.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 707.5 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 QCISD(TQ)/aug-cc-pVDZ
ABC
0.72372 0.09343 0.08275

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.697
S2 0.000 1.680 -0.348
S3 0.000 -1.680 -0.348

Atom - Atom Distances (Å)
  S1 S2 S3
S11.97851.9785
S21.97853.3596
S31.97853.3596

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 116.210
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability