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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-452.915176
Energy at 298.15K-452.916282
HF Energy-452.519133
Nuclear repulsion energy45.215479
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/cc-pVTZ
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' 3390 3191 1.09      
2 A' 1248 1175 35.60      
3 A' 1078 1014 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 2858.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2690.0 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/cc-pVTZ
ABC
19.64797 0.64303 0.62266

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.036 0.000
S2 0.040 -0.539 0.000
H3 -0.931 1.361 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.57491.0247
S21.57492.1340
H31.02472.1340

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 108.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability