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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-454.063587
Energy at 298.15K-454.067606
HF Energy-453.701125
Nuclear repulsion energy54.281342
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/aug-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 3494 3494 7.79      
2 A1 1346 1346 43.56      
3 A1 625 625 5.66      
4 E 3609 3609 70.15      
4 E 3609 3609 70.15      
5 E 1654 1654 30.37      
5 E 1654 1654 30.37      
6 E 852 852 15.09      
6 E 852 852 15.09      

Unscaled Zero Point Vibrational Energy (zpe) 8848.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8848.1 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/aug-cc-pVDZ
ABC
6.10755 0.39446 0.39446

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.103
S2 0.000 0.000 0.756
H3 0.000 0.955 -1.457
H4 0.827 -0.478 -1.457
H5 -0.827 -0.478 -1.457

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85931.01881.01881.0188
S21.85932.41042.41042.4104
H31.01882.41041.65491.6549
H41.01882.41041.65491.6549
H51.01882.41041.65491.6549

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.315 S2 N1 H4 110.315
S2 N1 H5 110.315 H3 N1 H4 108.614
H3 N1 H5 108.614 H4 N1 H5 108.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability