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

using model chemistry: MP4/daug-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 MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-1193.042939
Energy at 298.15K-1193.043287
HF Energy-1192.546219
Nuclear repulsion energy176.581202
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 MP4/daug-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 A1 543 543        
2 A1 240 240        
3 B2 663 663        

Unscaled Zero Point Vibrational Energy (zpe) 723.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 723.2 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 MP4/daug-cc-pVDZ
ABC
0.73669 0.09208 0.08185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.691
S2 0.000 1.692 -0.345
S3 0.000 -1.692 -0.345

Atom - Atom Distances (Å)
  S1 S2 S3
S11.98411.9841
S21.98413.3842
S31.98413.3842

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 117.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability