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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-454.146656
Energy at 298.15K-454.150683
HF Energy-453.726450
Nuclear repulsion energy54.808022
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 CCD/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 3498 3266 9.28      
2 A1 1364 1274 41.00      
3 A1 633 591 6.36      
4 E 3605 3366 70.12      
4 E 3605 3366 70.12      
5 E 1685 1574 32.78      
5 E 1685 1574 32.78      
6 E 856 799 19.27      
6 E 856 799 19.27      

Unscaled Zero Point Vibrational Energy (zpe) 8893.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8303.4 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 CCD/cc-pVTZ
ABC
6.19592 0.40292 0.40292

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.090
S2 0.000 0.000 0.748
H3 0.000 0.949 -1.445
H4 0.822 -0.474 -1.445
H5 -0.822 -0.474 -1.445

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83841.01271.01271.0127
S21.83842.38942.38942.3894
H31.01272.38941.64311.6431
H41.01272.38941.64311.6431
H51.01272.38941.64311.6431

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 108.427
H3 N1 H5 108.427 H4 N1 H5 108.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability