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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-454.212532
Energy at 298.15K-454.216582
HF Energy-453.729280
Nuclear repulsion energy55.144160
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-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 3541 3541 8.39      
2 A1 1363 1363 51.71      
3 A1 658 658 4.36      
4 E 3624 3624 77.33      
4 E 3624 3624 77.33      
5 E 1684 1684 31.94      
5 E 1684 1684 31.95      
6 E 873 873 12.19      
6 E 873 873 12.19      

Unscaled Zero Point Vibrational Energy (zpe) 8962.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8962.0 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-pVTZ
ABC
6.20427 0.40873 0.40873

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.083
S2 0.000 0.000 0.742
H3 0.000 0.948 -1.431
H4 0.821 -0.474 -1.431
H5 -0.821 -0.474 -1.431

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.82581.00981.00981.0098
S21.82582.37142.37142.3714
H31.00982.37141.64201.6420
H41.00982.37141.64201.6420
H51.00982.37141.64201.6420

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.150 S2 N1 H4 110.150
S2 N1 H5 110.150 H3 N1 H4 108.784
H3 N1 H5 108.784 H4 N1 H5 108.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability