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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-453.997760
Energy at 298.15K-454.001775
HF Energy-453.674140
Nuclear repulsion energy54.323559
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 MP3/6-31+G**
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 3555 3308 17.43      
2 A1 1423 1324 25.94      
3 A1 608 566 13.88      
4 E 3666 3412 78.05      
4 E 3666 3412 78.05      
5 E 1689 1572 32.46      
5 E 1689 1572 32.46      
6 E 866 806 32.89      
6 E 866 806 32.89      

Unscaled Zero Point Vibrational Energy (zpe) 9014.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8387.9 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 MP3/6-31+G**
ABC
6.20706 0.39408 0.39408

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.102
S2 0.000 0.000 0.757
H3 0.000 0.948 -1.464
H4 0.821 -0.474 -1.464
H5 -0.821 -0.474 -1.464

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85911.01441.01441.0144
S21.85912.41442.41442.4144
H31.01442.41441.64161.6416
H41.01442.41441.64161.6416
H51.01442.41441.64161.6416

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.877 S2 N1 H4 110.877
S2 N1 H5 110.877 H3 N1 H4 108.029
H3 N1 H5 108.029 H4 N1 H5 108.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability