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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-454.102162
Energy at 298.15K-454.106170
HF Energy-453.711360
Nuclear repulsion energy54.234468
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 CCSD=FULL/TZVP
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 3488 3305 7.97      
2 A1 1412 1338 20.06      
3 A1 604 573 11.52      
4 E 3588 3400 57.07      
4 E 3588 3400 57.08      
5 E 1644 1558 29.54      
5 E 1644 1558 29.54      
6 E 852 807 34.70      
6 E 852 807 34.70      

Unscaled Zero Point Vibrational Energy (zpe) 8835.0 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8371.2 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 CCSD=FULL/TZVP
ABC
6.21404 0.39259 0.39259

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

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 0.758
H3 0.000 0.947 -1.470
H4 0.820 -0.474 -1.470
H5 -0.820 -0.474 -1.470

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86181.01561.01561.0156
S21.86182.42112.42112.4211
H31.01562.42111.64071.6407
H41.01562.42111.64071.6407
H51.01562.42111.64071.6407

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.137 S2 N1 H4 111.137
S2 N1 H5 111.137 H3 N1 H4 107.755
H3 N1 H5 107.755 H4 N1 H5 107.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability