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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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 B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-304.654621
Energy at 298.15K 
HF Energy-304.380065
Nuclear repulsion energy116.321360
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 B2PLYP=FULLultrafine/aug-cc-pVDZ
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' 1770 1703 220.54      
2 A' 930 895 8.90      
3 A' 785 755 55.64      
4 A' 336 323 139.01      
5 A' 243 234 14.87      
6 A" 382 368 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 2222.7 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 2138.9 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
0.72245 0.23818 0.17912

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.317 0.370 0.000
O2 0.000 0.938 0.000
N3 -1.017 -0.145 0.000
O4 -0.592 -1.228 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43442.39082.4899
O21.43441.48562.2448
N32.39081.48561.1630
O42.48992.24481.1630

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 109.909 O2 N3 O4 115.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability