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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-454.003370
Energy at 298.15K-454.007367
HF Energy-453.673947
Nuclear repulsion energy54.125903
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 QCISD/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 3512 3320 14.11      
2 A1 1413 1336 23.90      
3 A1 590 558 14.84      
4 E 3625 3427 73.97      
4 E 3625 3427 73.97      
5 E 1683 1592 31.14      
5 E 1683 1592 31.14      
6 E 855 808 32.39      
6 E 855 808 32.39      

Unscaled Zero Point Vibrational Energy (zpe) 8920.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8433.0 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 QCISD/6-31+G**
ABC
6.18365 0.39091 0.39091

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.107
S2 0.000 0.000 0.760
H3 0.000 0.950 -1.470
H4 0.822 -0.475 -1.470
H5 -0.822 -0.475 -1.470

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86651.01681.01681.0168
S21.86652.42392.42392.4239
H31.01682.42391.64471.6447
H41.01682.42391.64471.6447
H51.01682.42391.64471.6447

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.956 S2 N1 H4 110.956
S2 N1 H5 110.956 H3 N1 H4 107.946
H3 N1 H5 107.946 H4 N1 H5 107.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability