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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD/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/cc-pV(D+d)Z
 hartrees
Energy at 0K-1194.216799
Energy at 298.15K 
HF Energy-1193.767957
Nuclear repulsion energy194.574952
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/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 2713 2713 0.90      
2 A 903 903 0.14      
3 A 491 491 0.43      
4 A 309 309 22.50      
5 A 209 209 0.01      
6 B 2712 2712 9.05      
7 B 892 892 7.64      
8 B 492 492 16.94      
9 B 336 336 17.12      

Unscaled Zero Point Vibrational Energy (zpe) 4529.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4529.1 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/cc-pV(D+d)Z
ABC
0.45172 0.09002 0.07745

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.855
S2 0.000 1.666 -0.391
S3 0.000 -1.666 -0.391
H4 -1.333 1.747 -0.587
H5 1.333 -1.747 -0.587

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.08092.08092.62872.6287
S22.08093.33251.34993.6694
S32.08093.33253.66941.3499
H42.62871.34993.66944.3949
H52.62873.66941.34994.3949

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.750 S1 S3 H5 97.750
S2 S1 S3 106.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability