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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-20.403584
Energy at 298.15K-20.404674
HF Energy-20.114801
Nuclear repulsion energy13.836573
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/CEP-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' 3348 3178 3.33      
2 A' 1260 1196 21.74      
3 A' 992 942 10.03      

Unscaled Zero Point Vibrational Energy (zpe) 2799.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2658.1 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 MP2/CEP-31G*
ABC
18.75588 0.61318 0.59377

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.063 0.000
S2 0.041 -0.551 0.000
H3 -0.952 1.377 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.61451.0418
S21.61452.1689
H31.04182.1689

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 107.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability