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All results from a given calculation for NS (Mononitrogen monosulfide)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-452.243671
Energy at 298.15K-452.243414
HF Energy-451.913245
Nuclear repulsion energy38.193527
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 MP4/6-31G*
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 1277 1247        

Unscaled Zero Point Vibrational Energy (zpe) 638.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 623.7 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 MP4/aug-cc-pVDZ
B
0.71905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.472
N2 0.000 0.000 -1.079

Atom - Atom Distances (Å)
  S1 N2
S11.5516
N21.5516

picture of Mononitrogen monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability