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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.456052
Energy at 298.15K-304.457535
HF Energy-303.467730
Nuclear repulsion energy117.662261
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=FULL/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' 1736 1648 179.63      
2 A' 987 937 3.19      
3 A' 817 776 39.19      
4 A' 363 344 197.04      
5 A' 284 269 13.00      
6 A" 381 362 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 2283.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2168.3 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=FULL/cc-pVTZ
ABC
0.72723 0.24727 0.18453

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.291 0.357 0.000
O2 0.000 0.937 0.000
N3 -1.006 -0.141 0.000
O4 -0.572 -1.214 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41532.35052.4371
O21.41531.47442.2255
N32.35051.47441.1573
O42.43712.22551.1573

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 108.844 O2 N3 O4 114.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability