National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-304.029053
Energy at 298.15K 
HF Energy-303.410918
Nuclear repulsion energy125.119850
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)
1 A1 1480 1370 214.43
2 A1 959 888 241.46
3 A1 693 642 5.04
4 B1 822 761 22.30
5 B2 1967 1821 588.22
6 B2 629 583 2.84

Unscaled Zero Point Vibrational Energy (zpe) 3275.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3032.1 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
0.44643 0.40462 0.21225

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.162
F2 0.000 0.000 1.233
O3 0.000 1.086 -0.623
O4 0.000 -1.086 -0.623

Atom - Atom Distances (Å)

  N1 F2 O3 O4
N11.39511.18041.1804
F21.39512.15102.1510
O31.18042.15102.1729
O41.18042.15102.1729

picture of Nitryl fluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 113.007 F2 N1 O4 113.007
O3 N1 O4 133.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability