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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pV(D+d)Z
 hartrees
Energy at 0K-1194.231732
Energy at 298.15K 
HF Energy-1193.767698
Nuclear repulsion energy193.981117
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-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 2691 2691        
2 A 887 887        
3 A 480 480        
4 A 310 310        
5 A 205 205        
6 B 2690 2690        
7 B 876 876        
8 B 474 474        
9 B 337 337        

Unscaled Zero Point Vibrational Energy (zpe) 4474.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4474.4 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-pV(D+d)Z
ABC
0.45096 0.08930 0.07690

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.673 -0.391
S3 0.000 -1.673 -0.391
H4 -1.336 1.755 -0.585
H5 1.336 -1.755 -0.585

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.08702.08702.63432.6343
S22.08703.34601.35203.6839
S32.08703.34603.68391.3520
H42.63431.35203.68394.4106
H52.63433.68391.35204.4106

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.701 S1 S3 H5 97.701
S2 S1 S3 106.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability