return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-1193.262578
Energy at 298.15K-1193.263022
HF Energy-1192.600447
Nuclear repulsion energy181.716291
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 MP2=FULL/daug-cc-pVTZ
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 598 598 0.68      
2 A1 261 261 0.59      
3 B2 759 759 8.16      

Unscaled Zero Point Vibrational Energy (zpe) 808.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 808.7 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 MP2=FULL/daug-cc-pVTZ
ABC
0.78481 0.09735 0.08661

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.669
S2 0.000 1.646 -0.335
S3 0.000 -1.646 -0.335

Atom - Atom Distances (Å)
  S1 S2 S3
S11.92761.9276
S21.92763.2912
S31.92763.2912

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 117.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability