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

using model chemistry: QCISD/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/6-31G**
 hartrees
Energy at 0K-229.148700
Energy at 298.15K 
HF Energy-228.611797
Nuclear repulsion energy65.644870
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/6-31G**
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' 1856 1747 170.46      
2 A' 848 798 185.42      
3 A' 583 549 63.36      

Unscaled Zero Point Vibrational Energy (zpe) 1643.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1547.0 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/6-31G**
ABC
3.11767 0.40311 0.35696

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.964 -0.565 0.000
N2 0.000 0.558 0.000
O3 1.085 0.148 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.48032.1692
N21.48031.1594
O32.16921.1594

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 109.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability