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

using model chemistry: MP4=FULL/6-31G*

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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-304.118896
Energy at 298.15K-304.120245
HF Energy-303.329068
Nuclear repulsion energy114.188166
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 MP4=FULL/6-31G*
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' 1751 1684        
2 A' 909 874        
3 A' 732 704        
4 A' 369 355        
5 A' 267 257        
6 A" 333 320        

Unscaled Zero Point Vibrational Energy (zpe) 2180.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2096.4 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 MP4=FULL/6-31G*
ABC
0.66077 0.23998 0.17604

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.290 0.353 0.000
O2 0.000 1.015 0.000
N3 -1.053 -0.193 0.000
O4 -0.530 -1.244 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.45042.40642.4218
O21.45041.60292.3204
N32.40641.60291.1734
O42.42182.32041.1734

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 103.906 O2 N3 O4 112.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability