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

using model chemistry: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-302.119160
Energy at 298.15K-302.120755
HF Energy-301.672893
Nuclear repulsion energy114.411681
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1564 1455 133.20      
2 A' 1116 1038 4.33      
3 A' 782 728 56.90      
4 A' 629 585 97.85      
5 A' 312 290 0.44      
6 A" 274 255 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 2338.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2175.6 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 CID/3-21G*
ABC
0.65710 0.24299 0.17739

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.303 0.331 0.000
O2 0.000 0.998 0.000
N3 -1.050 -0.160 0.000
O4 -0.547 -1.230 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.46362.40342.4203
O21.46361.56392.2950
N32.40341.56391.1825
O42.42032.29501.1825

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 105.046 O2 N3 O4 112.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability