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All results from a given calculation for FONO (Nitrosyl hypofluorite)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-304.135981
Energy at 298.15K-304.137354
HF Energy-303.348912
Nuclear repulsion energy115.364204
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/6-31+G**
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' 1745 1745        
2 A' 896 896        
3 A' 755 755        
4 A' 374 374        
5 A' 250 250        
6 A" 357 357        

Unscaled Zero Point Vibrational Energy (zpe) 2188.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2188.6 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/6-31+G**
ABC
0.70062 0.23656 0.17685

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.337 0.349 0.000
O2 0.000 0.943 0.000
N3 -1.024 -0.126 0.000
O4 -0.608 -1.226 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.46272.40762.5028
O21.46271.47992.2531
N32.40761.47991.1766
O42.50282.25311.1766

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 109.804 O2 N3 O4 115.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability