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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-304.464957
Energy at 298.15K-304.467269
HF Energy-303.532767
Nuclear repulsion energy124.454983
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/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 A1 1385 1323 195.20      
2 A1 890 850 235.46      
3 A1 648 619 28.20      
4 B1 796 761 14.83      
5 B2 1852 1769 551.19      
6 B2 605 578 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 3087.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2950.2 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/cc-pVTZ
ABC
0.44494 0.39629 0.20960

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.174
F2 0.000 0.000 1.248
O3 0.000 1.088 -0.626
O4 0.000 -1.088 -0.626

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.42241.17831.1783
F21.42242.16732.1673
O31.17832.16732.1766
O41.17832.16732.1766

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 112.546 F2 N1 O4 112.546
O3 N1 O4 134.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability