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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-453.462153
Energy at 298.15K-453.463263
HF Energy-453.462153
Nuclear repulsion energy45.450955
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 wB97X-D/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' 3371 3224 1.74      
2 A' 1247 1193 30.67      
3 A' 1108 1060 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 2862.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2738.1 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 wB97X-D/6-311G**
ABC
19.68213 0.65062 0.62980

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.016 0.000
S2 0.040 -0.532 0.000
H3 -0.911 1.400 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.54751.0257
S21.54752.1531
H31.02572.1531

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 112.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability