return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HNS (Sulfur imide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-452.949568
Energy at 298.15K-452.945751
HF Energy-452.458233
Nuclear repulsion energy46.178390
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 HF/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' 3662 3450 7.50      
2 A' 1351 1273 60.33      
3 A' 1237 1165 2.89      

Unscaled Zero Point Vibrational Energy (zpe) 3124.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2943.8 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=FULL/6-31G*
ABC
19.17069 0.62599 0.60620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.051 0.000
S2 0.041 -0.546 0.000
H3 -0.942 1.375 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.59671.0355
S21.59672.1580
H31.03552.1580

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 110.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability