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

using model chemistry: QCISD(TQ)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-1193.015187
Energy at 298.15K-1193.015528
HF Energy-1192.534803
Nuclear repulsion energy177.718594
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)=FULL/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 B2 630 630        
2 A1 553 553        
3 A1 246 246        

Unscaled Zero Point Vibrational Energy (zpe) 714.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 714.3 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)=FULL/cc-pVDZ
ABC
0.72720 0.09392 0.08317

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.695
S2 0.000 1.675 -0.348
S3 0.000 -1.675 -0.348

Atom - Atom Distances (Å)
  S1 S2 S3
S11.97351.9735
S21.97353.3509
S31.97353.3509

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 116.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability