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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-527.335369
Energy at 298.15K-527.336227
HF Energy-526.720790
Nuclear repulsion energy88.502033
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 CCSD=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1740 1638 555.32      
2 A' 830 782 49.53      
3 A' 512 482 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 1540.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1450.7 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 CCSD=FULL/6-31G(2df,p)
ABC
8.07776 0.21839 0.21264

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.613 0.000
S2 -0.497 -0.891 0.000
O3 0.995 1.247 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58411.1800
S21.58412.6077
O31.18002.6077

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 140.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability