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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-229.174226
Energy at 298.15K 
HF Energy-228.609255
Nuclear repulsion energy65.103082
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(T)=FULL/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 A' 1824 1824        
2 A' 822 822        
3 A' 551 551        

Unscaled Zero Point Vibrational Energy (zpe) 1599.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1599.1 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(T)=FULL/6-31G*
ABC
3.09098 0.39472 0.35002

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.970 -0.581 0.000
N2 0.000 0.563 0.000
O3 1.091 0.161 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.49972.1908
N21.49971.1628
O32.19081.1628

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability