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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.621575
Energy at 298.15K 
HF Energy-454.438752
Nuclear repulsion energy54.895783
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=FULLultrafine/6-311+G(3df,2p)
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 3465 3465 4.57      
2 A1 1348 1348 37.12      
3 A1 622 622 3.32      
4 E 3562 3562 76.21      
4 E 3562 3562 76.21      
5 E 1667 1667 31.22      
5 E 1667 1667 31.22      
6 E 856 856 14.93      
6 E 856 856 14.94      

Unscaled Zero Point Vibrational Energy (zpe) 8803.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8803.0 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=FULLultrafine/6-311+G(3df,2p)
ABC
6.16587 0.40506 0.40506

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.087
S2 0.000 0.000 0.746
H3 0.000 0.951 -1.442
H4 0.824 -0.475 -1.442
H5 -0.824 -0.475 -1.442

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83311.01481.01481.0148
S21.83312.38532.38532.3853
H31.01482.38531.64711.6471
H41.01482.38531.64711.6471
H51.01482.38531.64711.6471

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.443 S2 N1 H4 110.443
S2 N1 H5 110.443 H3 N1 H4 108.482
H3 N1 H5 108.482 H4 N1 H5 108.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability