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

using model chemistry: CCSD(T)/cc-pCVDZ

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(T)/cc-pCVDZ
 hartrees
Energy at 0K-1193.004566
Energy at 298.15K-1193.004926
HF Energy-1192.538519
Nuclear repulsion energy178.049111
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(T)/cc-pCVDZ
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 639 620        
2 A1 558 542        
3 A1 247 240        

Unscaled Zero Point Vibrational Energy (zpe) 722.2 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 701.1 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(T)/cc-pCVDZ
ABC
0.73783 0.09399 0.08337

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.690
S2 0.000 1.675 -0.345
S3 0.000 -1.675 -0.345

Atom - Atom Distances (Å)
  S1 S2 S3
S11.96891.9689
S21.96893.3495
S31.96893.3495

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 116.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability