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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-20.237543
Energy at 298.15K-20.238600
HF Energy-20.041509
Nuclear repulsion energy13.130433
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/CEP-121G
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' 3148 3072 30.88      
2 A' 1250 1220 3.66      
3 A' 840 819 64.60      

Unscaled Zero Point Vibrational Energy (zpe) 2618.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2555.8 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/CEP-121G
ABC
18.45318 0.54021 0.52485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.042 1.134 0.000
S2 0.042 -0.587 0.000
H3 -0.959 1.460 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.72101.0530
S21.72102.2790
H31.05302.2790

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 108.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability