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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 trans 1A
Energy calculated at CCD/cc-pV(D+d)Z
 hartrees
Energy at 0K-1194.213314
Energy at 298.15K 
HF Energy-1193.768041
Nuclear repulsion energy194.802244
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 CCD/cc-pV(D+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2727 2727 0.79      
2 A 908 908 0.10      
3 A 495 495 0.51      
4 A 307 307 22.70      
5 A 211 211 0.01      
6 B 2726 2726 8.13      
7 B 898 898 7.34      
8 B 498 498 16.03      
9 B 335 335 17.36      

Unscaled Zero Point Vibrational Energy (zpe) 4551.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4551.7 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 CCD/cc-pV(D+d)Z
ABC
0.45164 0.09033 0.07767

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.856
S2 0.000 1.663 -0.391
S3 0.000 -1.663 -0.391
H4 -1.332 1.743 -0.587
H5 1.332 -1.743 -0.587

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.07882.07882.62562.6256
S22.07883.32681.34883.6629
S32.07883.32683.66291.3488
H42.62561.34883.66294.3875
H52.62563.66291.34884.3875

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.719 S1 S3 H5 97.719
S2 S1 S3 106.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability