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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-453.994322
Energy at 298.15K-453.998333
HF Energy-453.670739
Nuclear repulsion energy54.251776
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/6-31G**
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 3529 3309 10.12      
2 A1 1406 1318 34.95      
3 A1 600 563 13.00      
4 E 3649 3421 58.92      
4 E 3649 3421 58.92      
5 E 1712 1605 34.52      
5 E 1712 1605 34.52      
6 E 869 815 40.50      
6 E 869 815 40.50      

Unscaled Zero Point Vibrational Energy (zpe) 8997.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8436.3 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/6-31G**
ABC
6.18528 0.39307 0.39307

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.104
S2 0.000 0.000 0.758
H3 0.000 0.949 -1.465
H4 0.822 -0.475 -1.465
H5 -0.822 -0.475 -1.465

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86161.01581.01581.0158
S21.86162.41692.41692.4169
H31.01582.41691.64451.6445
H41.01582.41691.64451.6445
H51.01582.41691.64451.6445

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.820 S2 N1 H4 110.820
S2 N1 H5 110.820 H3 N1 H4 108.090
H3 N1 H5 108.090 H4 N1 H5 108.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability