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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-454.025552
Energy at 298.15K-454.029540
HF Energy-453.688669
Nuclear repulsion energy54.039990
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=FULL/cc-pVDZ
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 3512 3302 10.91      
2 A1 1338 1258 30.66      
3 A1 597 561 8.75      
4 E 3625 3408 66.44      
4 E 3625 3408 66.44      
5 E 1667 1567 28.40      
5 E 1667 1567 28.40      
6 E 831 781 30.87      
6 E 831 781 30.87      

Unscaled Zero Point Vibrational Energy (zpe) 8844.9 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8316.8 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 MP3=FULL/cc-pVDZ
ABC
6.14008 0.39032 0.39032

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.106
S2 0.000 0.000 0.761
H3 0.000 0.953 -1.475
H4 0.825 -0.476 -1.475
H5 -0.825 -0.476 -1.475

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86671.02181.02181.0218
S21.86672.43012.43012.4301
H31.02182.43011.65051.6505
H41.02182.43011.65051.6505
H51.02182.43011.65051.6505

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.151 S2 N1 H4 111.151
S2 N1 H5 111.151 H3 N1 H4 107.740
H3 N1 H5 107.740 H4 N1 H5 107.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability