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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-452.772686
Energy at 298.15K-452.773798
HF Energy-452.456482
Nuclear repulsion energy45.107645
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 MP3=FULL/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' 3396 3187 3.58      
2 A' 1311 1230 37.25      
3 A' 1108 1040 3.08      

Unscaled Zero Point Vibrational Energy (zpe) 2907.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2728.0 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 MP3=FULL/6-31G*
ABC
19.66032 0.63996 0.61979

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.022 0.000
S2 0.040 -0.536 0.000
H3 -0.909 1.417 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.55821.0275
S21.55822.1713
H31.02752.1713

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 112.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability