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All results from a given calculation for FNO2 (Nitryl fluoride)

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 C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-304.192772
Energy at 298.15K-304.194912
HF Energy-303.407091
Nuclear repulsion energy121.066315
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 A1 1330 1330        
2 A1 801 801        
3 A1 553 553        
4 B1 715 715        
5 B2 1823 1823        
6 B2 533 533        

Unscaled Zero Point Vibrational Energy (zpe) 2877.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2877.5 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
0.42677 0.36790 0.19758

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.197
F2 0.000 0.000 1.298
O3 0.000 1.111 -0.644
O4 0.000 -1.111 -0.644

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.49581.19761.1976
F21.49582.23792.2379
O31.19762.23792.2224
O41.19762.23792.2224

picture of Nitryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 111.902 F2 N1 O4 111.902
O3 N1 O4 136.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability