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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 trans 1A
1 2 no CS cis 1A'

Conformer 1 (C2 trans)

Jump to S1C2
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-1193.771607
Energy at 298.15K-1193.773462
HF Energy-1193.564912
Nuclear repulsion energy177.628671
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 QCISD/6-31G
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 2406 2319 0.36      
2 A 781 753 0.00      
3 A 375 362 1.07      
4 A 255 245 38.43      
5 A 155 149 0.02      
6 B 2408 2320 80.15      
7 B 777 749 4.07      
8 B 379 365 10.04      
9 B 274 264 24.13      

Unscaled Zero Point Vibrational Energy (zpe) 3905.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3762.9 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 QCISD/6-31G An error occurred on the server when processing the URL. Please contact the system administrator.

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