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

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

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 QCISD/6-311G**
 hartrees
Energy at 0K-506.896196
Energy at 298.15K-506.897103
HF Energy-506.414282
Nuclear repulsion energy81.598149
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 QCISD/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 Σ 2182 2082 382.75      
2 Σ 723 690 46.52      
3 Π 429 409 0.63      
3 Π 429 409 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 1881.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1795.0 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 QCISD/6-311G**
B
0.21296

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.721
N2 0.000 0.000 -0.594
S3 0.000 0.000 1.012

Atom - Atom Distances (Å)
  N1 N2 S3
N11.12702.7330
N21.12701.6060
S32.73301.6060

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