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All results from a given calculation for HNS (Sulfur imide)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-452.898000
Energy at 298.15K-452.899095
HF Energy-452.517663
Nuclear repulsion energy44.868701
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/cc-pVTZ
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' 3355 3186 0.94      
2 A' 1235 1173 26.12      
3 A' 1013 962 10.63      

Unscaled Zero Point Vibrational Energy (zpe) 2801.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2660.2 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/cc-pVTZ
ABC
19.17945 0.63324 0.61300

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.047 0.000
S2 0.041 -0.542 0.000
H3 -0.941 1.351 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.58901.0284
S21.58902.1332
H31.02842.1332

picture of Sulfur imide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 H3 107.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability