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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-1194.333310
Energy at 298.15K 
HF Energy-1193.768321
Nuclear repulsion energy195.876440
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/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 2760 2760 0.45      
2 A 901 901 0.09      
3 A 504 504 0.58      
4 A 318 318 25.01      
5 A 212 212 0.00      
6 B 2760 2760 2.86      
7 B 890 890 7.46      
8 B 499 499 21.95      
9 B 347 347 19.64      

Unscaled Zero Point Vibrational Energy (zpe) 4595.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.5 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/cc-pV(D+d)Z
ABC
0.46140 0.09097 0.07842

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(D+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.846
S2 0.000 1.657 -0.386
S3 0.000 -1.657 -0.386
H4 -1.328 1.738 -0.586
H5 1.328 -1.738 -0.586

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.06542.06542.61372.6137
S22.06543.31491.34503.6509
S32.06543.31493.65091.3450
H42.61371.34503.65094.3738
H52.61373.65091.34504.3738

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.829 S1 S3 H5 97.829
S2 S1 S3 106.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability