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

using model chemistry: MP2/STO-3G

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 MP2/STO-3G
 hartrees
Energy at 0K-500.824648
Energy at 298.15K-500.825393
HF Energy-500.551853
Nuclear repulsion energy78.312169
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 MP2/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 Σ 1695 1478 72.60      
2 Σ 822 716 2.80      
3 Π 388 338 0.00      
3 Π 388 338 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1645.8 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1434.9 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 MP2/STO-3G
B
0.19731

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.828
N2 0.000 0.000 -0.546
S3 0.000 0.000 1.038

Atom - Atom Distances (Å)
  N1 N2 S3
N11.28242.8664
N21.28241.5840
S32.86641.5840

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