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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-66.194801
Energy at 298.15K-66.198763
HF Energy-66.042340
Nuclear repulsion energy26.898577
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3442 3315 12.11      
2 A1 1393 1342 64.22      
3 A1 555 534 12.14      
4 E 3591 3459 44.45      
4 E 3591 3459 44.45      
5 E 1716 1652 49.64      
5 E 1716 1652 49.64      
6 E 840 809 67.85      
6 E 840 809 67.85      

Unscaled Zero Point Vibrational Energy (zpe) 8841.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8514.8 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/LANL2DZ
ABC
5.92734 0.35704 0.35704

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.170
S2 0.000 0.000 0.794
H3 0.000 0.970 -1.507
H4 0.840 -0.485 -1.507
H5 -0.840 -0.485 -1.507

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.96411.02671.02671.0267
S21.96412.49712.49712.4971
H31.02672.49711.67991.6799
H41.02672.49711.67991.6799
H51.02672.49711.67991.6799

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.159 S2 N1 H4 109.159
S2 N1 H5 109.159 H3 N1 H4 109.782
H3 N1 H5 109.782 H4 N1 H5 109.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability