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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
 hartrees
Energy at 0K-229.697849
Energy at 298.15K 
HF Energy-229.448497
Nuclear repulsion energy65.212715
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/Def2TZVPP
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' 1901 1901 239.27 9.52 0.21 0.35
2 A' 772 772 175.32 3.55 0.42 0.59
3 A' 510 510 128.49 11.05 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1591.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1591.7 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/Def2TZVPP
ABC
3.18332 0.38795 0.34581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.955 -0.636 0.000
N2 0.000 0.568 0.000
O3 1.075 0.218 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.53682.2025
N21.53681.1302
O32.20251.1302

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability