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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-450.546355
Energy at 298.15K-450.547441
HF Energy-450.302641
Nuclear repulsion energy44.116217
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 MP2/3-21G*
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' 3091 2941 21.39      
2 A' 1294 1231 28.34      
3 A' 953 907 8.24      

Unscaled Zero Point Vibrational Energy (zpe) 2669.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2539.3 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 MP2/3-21G*
ABC
19.03042 0.61163 0.59258

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.060 0.000
S2 0.041 -0.552 0.000
H3 -0.947 1.417 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.61281.0508
S21.61282.2032
H31.05082.2032

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 109.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability