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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-304.482095
Energy at 298.15K-304.483815
HF Energy-303.477852
Nuclear repulsion energy119.489927
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 CCSD=FULL/aug-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 A' 1818 1729 179.01      
2 A' 1007 958 6.71      
3 A' 842 800 47.49      
4 A' 576 548 160.60      
5 A' 320 305 0.55      
6 A" 383 365 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 2473.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2352.1 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.74951 0.25479 0.19015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.289 0.336 0.000
O2 0.000 0.904 0.000
N3 -0.982 -0.106 0.000
O4 -0.590 -1.190 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.40852.31382.4207
O21.40851.40912.1761
N32.31381.40911.1532
O42.42072.17611.1532

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 110.408 O2 N3 O4 115.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability