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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-454.049931
Energy at 298.15K-454.053948
HF Energy-453.708638
Nuclear repulsion energy54.339475
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/6-311G**
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 3490 3490 12.30      
2 A1 1435 1435 13.96      
3 A1 590 590 10.40      
4 E 3584 3584 61.82      
4 E 3584 3584 61.82      
5 E 1636 1636 27.85      
5 E 1636 1636 27.85      
6 E 883 883 52.37      
6 E 883 883 52.37      

Unscaled Zero Point Vibrational Energy (zpe) 8860.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8860.3 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/6-311G**
ABC
6.20405 0.39495 0.39495

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.099
S2 0.000 0.000 0.756
H3 0.000 0.948 -1.469
H4 0.821 -0.474 -1.469
H5 -0.821 -0.474 -1.469

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85491.01781.01781.0178
S21.85492.41882.41882.4188
H31.01782.41881.64201.6420
H41.01782.41881.64201.6420
H51.01782.41881.64201.6420

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.342 S2 N1 H4 111.342
S2 N1 H5 111.342 H3 N1 H4 107.538
H3 N1 H5 107.538 H4 N1 H5 107.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability