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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-451.778221
Energy at 298.15K-451.782264
HF Energy-451.519789
Nuclear repulsion energy53.869383
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/3-21G*
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 3411 3411 11.16      
2 A1 1446 1446 71.36      
3 A1 620 620 9.13      
4 E 3503 3503 54.06      
4 E 3503 3503 54.06      
5 E 1776 1776 42.27      
5 E 1776 1776 42.27      
6 E 904 904 46.52      
6 E 904 904 46.52      

Unscaled Zero Point Vibrational Energy (zpe) 8921.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8921.1 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/3-21G*
ABC
5.97281 0.38840 0.38840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.115
S2 0.000 0.000 0.761
H3 0.000 0.966 -1.457
H4 0.837 -0.483 -1.457
H5 -0.837 -0.483 -1.457

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.87661.02491.02491.0249
S21.87662.41992.41992.4199
H31.02492.41991.67351.6735
H41.02492.41991.67351.6735
H51.02492.41991.67351.6735

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.495 S2 N1 H4 109.495
S2 N1 H5 109.495 H3 N1 H4 109.447
H3 N1 H5 109.447 H4 N1 H5 109.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability