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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: MP3/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP3/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-507.021290
Energy at 298.15K-507.022407
HF Energy-506.451766
Nuclear repulsion energy82.528615
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/aug-cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2295 2295 448.20      
2 Σ 755 755 57.47      
3 Π 487 487 0.00      
3 Π 487 487 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2011.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2011.7 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 MP3/aug-cc-pV(T+d)Z
B
0.21774

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.700
N2 0.000 0.000 -0.589
S3 0.000 0.000 1.002

Atom - Atom Distances (Å)
  N1 N2 S3
N11.11092.7019
N21.11091.5910
S32.70191.5910

picture of Nitrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability