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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-454.149341
Energy at 298.15K-454.153358
HF Energy-453.726398
Nuclear repulsion energy54.725842
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/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 3487 3332 8.09      
2 A1 1357 1297 38.63      
3 A1 624 596 6.19      
4 E 3591 3431 67.58      
4 E 3591 3431 67.58      
5 E 1682 1608 32.31      
5 E 1682 1608 32.31      
6 E 848 810 18.95      
6 E 848 810 18.95      

Unscaled Zero Point Vibrational Energy (zpe) 8855.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8461.1 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/cc-pVTZ
ABC
6.18799 0.40152 0.40152

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.092
S2 0.000 0.000 0.749
H3 0.000 0.949 -1.447
H4 0.822 -0.475 -1.447
H5 -0.822 -0.475 -1.447

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84181.01341.01341.0134
S21.84182.39292.39292.3929
H31.01342.39291.64411.6441
H41.01342.39291.64411.6441
H51.01342.39291.64411.6441

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.497 S2 N1 H4 110.497
S2 N1 H5 110.497 H3 N1 H4 108.426
H3 N1 H5 108.426 H4 N1 H5 108.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability