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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-454.183460
Energy at 298.15K-454.187491
HF Energy-453.708868
Nuclear repulsion energy54.519716
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/6-311G**
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 3538 3538 15.66      
2 A1 1445 1445 16.38      
3 A1 605 605 9.89      
4 E 3630 3630 67.77      
4 E 3630 3630 67.77      
5 E 1641 1641 29.13      
5 E 1641 1641 29.13      
6 E 892 892 53.33      
6 E 892 892 53.33      

Unscaled Zero Point Vibrational Energy (zpe) 8956.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8956.6 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/6-311G**
ABC
6.23370 0.39768 0.39768

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.095
S2 0.000 0.000 0.753
H3 0.000 0.946 -1.463
H4 0.819 -0.473 -1.463
H5 -0.819 -0.473 -1.463

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84871.01471.01471.0147
S21.84872.40982.40982.4098
H31.01472.40981.63811.6381
H41.01472.40981.63811.6381
H51.01472.40981.63811.6381

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.250 S2 N1 H4 111.250
S2 N1 H5 111.250 H3 N1 H4 107.636
H3 N1 H5 107.636 H4 N1 H5 107.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability