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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.136900
Energy at 298.15K-454.140945
HF Energy-453.720810
Nuclear repulsion energy55.064778
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 MP3/6-311+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 3530 3530 9.16      
2 A1 1377 1377 46.40      
3 A1 645 645 4.88      
4 E 3629 3629 77.31      
4 E 3629 3629 77.32      
5 E 1688 1688 31.04      
5 E 1688 1688 31.04      
6 E 878 878 14.92      
6 E 878 878 14.92      

Unscaled Zero Point Vibrational Energy (zpe) 8970.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8970.5 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 MP3/6-311+G(3df,2p)
ABC
6.19180 0.40769 0.40769

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.084
S2 0.000 0.000 0.743
H3 0.000 0.949 -1.436
H4 0.822 -0.474 -1.436
H5 -0.822 -0.474 -1.436

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.82731.01221.01221.0122
S21.82732.37712.37712.3771
H31.01222.37711.64361.6436
H41.01222.37711.64361.6436
H51.01222.37711.64361.6436

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.363 S2 N1 H4 110.363
S2 N1 H5 110.363 H3 N1 H4 108.565
H3 N1 H5 108.565 H4 N1 H5 108.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability