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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-452.579054
Energy at 298.15K-452.580111
HF Energy-452.376312
Nuclear repulsion energy41.775449
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=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' 3216 3055 23.51      
2 A' 1292 1228 7.36      
3 A' 840 798 61.07      

Unscaled Zero Point Vibrational Energy (zpe) 2673.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2540.3 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
18.58625 0.54259 0.52720

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 0.042 1.132 0.000
S2 0.042 -0.586 0.000
H3 -0.956 1.449 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.71801.0461
S21.71802.2658
H31.04612.2658

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 107.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability