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

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-452.767050
Energy at 298.15K-452.768153
HF Energy-452.455419
Nuclear repulsion energy44.809167
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 CCSD/6-31G*
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' 3322 3137 5.48      
2 A' 1292 1220 35.50      
3 A' 1056 997 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 2835.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2677.1 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 CCSD/6-31G*
ABC
19.39421 0.63142 0.61152

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.045 0.000
S2 0.041 -0.544 0.000
H3 -0.938 1.382 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.58851.0350
S21.58852.1600
H31.03502.1600

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 109.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability