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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-454.187617
Energy at 298.15K-454.191672
HF Energy-453.729022
Nuclear repulsion energy55.289845
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/aug-cc-pVTZ
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 3484 3315 6.61      
2 A1 1340 1275 42.64      
3 A1 673 640 2.51      
4 E 3584 3410 83.13      
4 E 3584 3410 83.13      
5 E 1662 1581 31.21      
5 E 1662 1581 31.21      
6 E 873 830 12.96      
6 E 873 830 12.96      

Unscaled Zero Point Vibrational Energy (zpe) 8866.8 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8435.9 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/aug-cc-pVTZ
ABC
6.17217 0.41226 0.41226

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.077
S2 0.000 0.000 0.739
H3 0.000 0.950 -1.429
H4 0.823 -0.475 -1.429
H5 -0.823 -0.475 -1.429

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.81641.01341.01341.0134
S21.81642.36722.36722.3672
H31.01342.36721.64621.6462
H41.01342.36721.64621.6462
H51.01342.36721.64621.6462

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.304 S2 N1 H4 110.304
S2 N1 H5 110.304 H3 N1 H4 108.625
H3 N1 H5 108.625 H4 N1 H5 108.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability