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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-1194.390074
Energy at 298.15K 
HF Energy-1193.767843
Nuclear repulsion energy194.229660
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)=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 2701 2701        
2 A 888 888        
3 A 480 480        
4 A 311 311        
5 A 205 205        
6 B 2700 2700        
7 B 877 877        
8 B 474 474        
9 B 338 338        

Unscaled Zero Point Vibrational Energy (zpe) 4487.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4487.8 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)=FULL/cc-pV(D+d)Z
ABC
0.45169 0.08956 0.07711

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.855
S2 0.000 1.671 -0.391
S3 0.000 -1.671 -0.391
H4 -1.334 1.752 -0.584
H5 1.334 -1.752 -0.584

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.08452.08452.63082.6308
S22.08453.34111.35013.6785
S32.08453.34113.67851.3501
H42.63081.35013.67854.4041
H52.63083.67851.35014.4041

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.691 S1 S3 H5 97.691
S2 S1 S3 106.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability