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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.139813
Energy at 298.15K-454.143841
HF Energy-453.720661
Nuclear repulsion energy54.884967
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 QCISD/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 3494 3332 6.90      
2 A1 1372 1309 44.07      
3 A1 627 598 5.72      
4 E 3595 3428 71.01      
4 E 3595 3428 71.02      
5 E 1684 1606 29.96      
5 E 1684 1606 29.96      
6 E 866 826 14.67      
6 E 866 826 14.67      

Unscaled Zero Point Vibrational Energy (zpe) 8891.2 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8479.6 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 QCISD/6-311+G(3df,2p)
ABC
6.17469 0.40474 0.40474

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.088
S2 0.000 0.000 0.746
H3 0.000 0.950 -1.442
H4 0.823 -0.475 -1.442
H5 -0.823 -0.475 -1.442

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83381.01441.01441.0144
S21.83382.38612.38612.3861
H31.01442.38611.64591.6459
H41.01442.38611.64591.6459
H51.01442.38611.64591.6459

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.482 S2 N1 H4 110.482
S2 N1 H5 110.482 H3 N1 H4 108.441
H3 N1 H5 108.441 H4 N1 H5 108.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability