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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-452.782192
Energy at 298.15K-452.783310
HF Energy-452.492066
Nuclear repulsion energy45.544905
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 CID/6-311G*
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' 3470 3224 1.36      
2 A' 1315 1221 39.34      
3 A' 1144 1063 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 2964.6 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2754.4 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 CID/6-311G*
ABC
20.33184 0.65197 0.63171

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.026 0.000
S2 0.040 -0.535 0.000
H3 -0.917 1.381 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.56131.0205
S21.56132.1415
H31.02052.1415

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 110.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability