return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-454.473624
Energy at 298.15K-454.477626
HF Energy-454.376355
Nuclear repulsion energy54.228792
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 B2PLYP=FULL/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 3451 3273 6.77      
2 A1 1399 1327 25.82      
3 A1 598 567 6.91      
4 E 3562 3378 62.77      
4 E 3562 3378 62.77      
5 E 1714 1625 37.74      
5 E 1714 1625 37.74      
6 E 865 820 45.44      
6 E 865 820 45.44      

Unscaled Zero Point Vibrational Energy (zpe) 8864.6 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8407.2 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 B2PLYP=FULL/6-31G*
ABC
6.12793 0.39365 0.39365

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.103
S2 0.000 0.000 0.757
H3 0.000 0.954 -1.465
H4 0.826 -0.477 -1.465
H5 -0.826 -0.477 -1.465

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85951.02041.02041.0204
S21.85952.41802.41802.4180
H31.02042.41801.65211.6521
H41.02042.41801.65211.6521
H51.02042.41801.65211.6521

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.801 S2 N1 H4 110.801
S2 N1 H5 110.801 H3 N1 H4 108.109
H3 N1 H5 108.109 H4 N1 H5 108.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability