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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-449.229180
Energy at 298.15K-449.233093
HF Energy-449.202575
Nuclear repulsion energy53.641739
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 B2PLYP=FULL/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 3443 3443 44.39      
2 A1 1513 1513 0.03      
3 A1 610 610 1.24      
4 E 3632 3632 0.23      
4 E 3632 3632 0.23      
5 E 1848 1848 9.33      
5 E 1848 1848 9.33      
6 E 849 849 58.64      
6 E 849 849 58.64      

Unscaled Zero Point Vibrational Energy (zpe) 9110.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9110.7 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 B2PLYP=FULL/STO-3G
ABC
5.99623 0.38960 0.38960

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.088
S2 0.000 0.000 0.763
H3 0.000 0.964 -1.532
H4 0.835 -0.482 -1.532
H5 -0.835 -0.482 -1.532

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85081.06181.06181.0618
S21.85082.48962.48962.4896
H31.06182.48961.67021.6702
H41.06182.48961.67021.6702
H51.06182.48961.67021.6702

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 114.744 S2 N1 H4 114.744
S2 N1 H5 114.744 H3 N1 H4 103.722
H3 N1 H5 103.722 H4 N1 H5 103.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability