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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2=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 MP2=FULL/3-21G
 hartrees
Energy at 0K-451.603532
Energy at 298.15K-451.607542
HF Energy-451.435713
Nuclear repulsion energy52.629727
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/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 3410 3256 25.19      
2 A1 1392 1329 87.05      
3 A1 606 579 9.64      
4 E 3526 3367 62.40      
4 E 3526 3367 62.40      
5 E 1769 1689 45.87      
5 E 1769 1689 45.87      
6 E 854 815 52.64      
6 E 854 815 52.64      

Unscaled Zero Point Vibrational Energy (zpe) 8853.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8453.2 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/3-21G
ABC
5.93099 0.36588 0.36588

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.155
S2 0.000 0.000 0.784
H3 0.000 0.970 -1.487
H4 0.840 -0.485 -1.487
H5 -0.840 -0.485 -1.487

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.93981.02471.02471.0247
S21.93982.46952.46952.4695
H31.02472.46951.67941.6794
H41.02472.46951.67941.6794
H51.02472.46951.67941.6794

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 108.873 S2 N1 H4 108.873
S2 N1 H5 108.873 H3 N1 H4 110.063
H3 N1 H5 110.063 H4 N1 H5 110.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability