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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-454.157539
Energy at 298.15K-454.161576
HF Energy-453.729081
Nuclear repulsion energy54.866561
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 CCD/aug-cc-pVTZ
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 3487 3337 7.37      
2 A1 1367 1308 50.25      
3 A1 639 611 5.39      
4 E 3592 3438 72.14      
4 E 3592 3438 72.14      
5 E 1682 1610 31.02      
5 E 1682 1610 31.02      
6 E 867 829 12.40      
6 E 867 829 12.40      

Unscaled Zero Point Vibrational Energy (zpe) 8886.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8504.5 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 CCD/aug-cc-pVTZ
ABC
6.17087 0.40430 0.40430

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.089
S2 0.000 0.000 0.747
H3 0.000 0.951 -1.441
H4 0.823 -0.475 -1.441
H5 -0.823 -0.475 -1.441

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83541.01371.01371.0137
S21.83542.38532.38532.3853
H31.01372.38531.64641.6464
H41.01372.38531.64641.6464
H51.01372.38531.64641.6464

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.336 S2 N1 H4 110.336
S2 N1 H5 110.336 H3 N1 H4 108.593
H3 N1 H5 108.593 H4 N1 H5 108.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability