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: MP2/SDD

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/SDD
 hartrees
Energy at 0K-452.589648
Energy at 298.15K-452.590703
HF Energy-452.388447
Nuclear repulsion energy42.087348
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/SDD
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' 3213 3102 28.63      
2 A' 1278 1233 6.38      
3 A' 837 808 45.11      

Unscaled Zero Point Vibrational Energy (zpe) 2663.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2571.5 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/SDD
ABC
18.81138 0.55169 0.53597

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.119 0.000
S2 0.041 -0.581 0.000
H3 -0.951 1.467 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.70091.0518
S21.70092.2762
H31.05182.2762

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 109.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability