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: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-454.137283
Energy at 298.15K-454.141338
HF Energy-453.700683
Nuclear repulsion energy54.661472
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 MP2=FULL/6-311G*
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 3502 3317 16.53      
2 A1 1468 1390 21.78      
3 A1 622 589 7.77      
4 E 3610 3419 74.48      
4 E 3610 3419 74.48      
5 E 1718 1627 40.19      
5 E 1718 1627 40.19      
6 E 922 873 61.49      
6 E 922 873 61.49      

Unscaled Zero Point Vibrational Energy (zpe) 9045.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8567.0 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 MP2=FULL/6-311G*
ABC
6.19835 0.40061 0.40061

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.092
S2 0.000 0.000 0.750
H3 0.000 0.948 -1.455
H4 0.821 -0.474 -1.455
H5 -0.821 -0.474 -1.455

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84231.01551.01551.0155
S21.84232.40042.40042.4004
H31.01552.40041.64271.6427
H41.01552.40041.64271.6427
H51.01552.40041.64271.6427

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.933 S2 N1 H4 110.933
S2 N1 H5 110.933 H3 N1 H4 107.971
H3 N1 H5 107.971 H4 N1 H5 107.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability