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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-229.459168
Energy at 298.15K 
HF Energy-228.713812
Nuclear repulsion energy66.680805
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/aug-cc-pVTZ
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' 1928 1834 231.60      
2 A' 819 779 200.54      
3 A' 574 546 158.98      

Unscaled Zero Point Vibrational Energy (zpe) 1660.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1579.4 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 CCSD=FULL/aug-cc-pVTZ
ABC
3.24272 0.41299 0.36633

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.944 -0.579 0.000
N2 0.000 0.552 0.000
O3 1.062 0.168 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.47292.1402
N21.47291.1291
O32.14021.1291

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 109.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability