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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-451.774169
Energy at 298.15K-451.778188
HF Energy-451.519480
Nuclear repulsion energy53.565911
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/3-21G*
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 3355 3224 9.62      
2 A1 1420 1365 67.80      
3 A1 599 575 8.81      
4 E 3449 3315 47.64      
4 E 3449 3315 47.64      
5 E 1758 1689 40.20      
5 E 1758 1689 40.20      
6 E 883 848 45.30      
6 E 883 848 45.30      

Unscaled Zero Point Vibrational Energy (zpe) 8776.3 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8434.9 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/3-21G*
ABC
5.93124 0.38356 0.38356

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.123
S2 0.000 0.000 0.766
H3 0.000 0.970 -1.466
H4 0.840 -0.485 -1.466
H5 -0.840 -0.485 -1.466

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.88891.02851.02851.0285
S21.88892.43352.43352.4335
H31.02852.43351.67931.6793
H41.02852.43351.67931.6793
H51.02852.43351.67931.6793

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.489 S2 N1 H4 109.489
S2 N1 H5 109.489 H3 N1 H4 109.454
H3 N1 H5 109.454 H4 N1 H5 109.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability