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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-448.624859
Energy at 298.15K-448.628780
HF Energy-448.549879
Nuclear repulsion energy53.402824
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/STO-3G
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 3539 3086 3.74      
2 A1 1543 1346 8.67      
3 A1 632 551 10.80      
4 E 3764 3282 0.77      
4 E 3764 3282 0.77      
5 E 1883 1642 9.01      
5 E 1883 1642 9.01      
6 E 840 732 50.28      
6 E 840 732 50.28      

Unscaled Zero Point Vibrational Energy (zpe) 9343.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 8146.8 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/STO-3G
ABC
6.00080 0.38488 0.38488

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.097
S2 0.000 0.000 0.768
H3 0.000 0.964 -1.536
H4 0.835 -0.482 -1.536
H5 -0.835 -0.482 -1.536

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86431.05931.05931.0593
S21.86432.49732.49732.4973
H31.05932.49731.66961.6696
H41.05932.49731.66961.6696
H51.05932.49731.66961.6696

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 114.506 S2 N1 H4 114.506
S2 N1 H5 114.506 H3 N1 H4 104.001
H3 N1 H5 104.001 H4 N1 H5 104.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability