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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-229.088986
Energy at 298.15K 
HF Energy-228.616567
Nuclear repulsion energy66.864330
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 CISD/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' 1967 1821 187.74      
2 A' 899 832 232.44      
3 A' 635 588 82.34      

Unscaled Zero Point Vibrational Energy (zpe) 1750.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1620.4 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 CISD/6-31G*
ABC
3.23199 0.41965 0.37142

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.951 -0.539 0.000
N2 0.000 0.545 0.000
O3 1.069 0.130 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.44172.1281
N21.44171.1470
O32.12811.1470

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 110.065
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability