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

using model chemistry: MP2/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pCVDZ
 hartrees
Energy at 0K-229.194198
Energy at 298.15K-229.195027
Nuclear repulsion energy64.554983
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 MP2/cc-pCVDZ
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' 1876 1794 208.27      
2 A' 766 733 148.00      
3 A' 490 468 108.54      

Unscaled Zero Point Vibrational Energy (zpe) 1566.1 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 1497.0 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 MP2/cc-pCVDZ
ABC
3.12399 0.38096 0.33955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.968 -0.633 0.000
N2 0.000 0.571 0.000
O3 1.089 0.212 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.54462.2242
N21.54461.1468
O32.22421.1468

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 110.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability