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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-454.107701
Energy at 298.15K-454.111746
HF Energy-453.726682
Nuclear repulsion energy55.032886
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 CISD/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 3564 3314 11.58      
2 A1 1392 1294 47.32      
3 A1 643 598 7.33      
4 E 3669 3412 75.33      
4 E 3669 3412 75.33      
5 E 1713 1593 34.17      
5 E 1713 1593 34.17      
6 E 873 812 19.73      
6 E 873 812 19.73      

Unscaled Zero Point Vibrational Energy (zpe) 9055.1 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8419.4 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 CISD/cc-pVTZ
ABC
6.24824 0.40613 0.40613

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.086
S2 0.000 0.000 0.745
H3 0.000 0.945 -1.438
H4 0.818 -0.472 -1.438
H5 -0.818 -0.472 -1.438

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83151.00801.00801.0080
S21.83152.37892.37892.3789
H31.00802.37891.63621.6362
H41.00802.37891.63621.6362
H51.00802.37891.63621.6362

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.428 S2 N1 H4 110.428
S2 N1 H5 110.428 H3 N1 H4 108.497
H3 N1 H5 108.497 H4 N1 H5 108.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability