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

using model chemistry: QCISD(T)=FULL/6-31G*

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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-304.110022
Energy at 298.15K-304.111511
HF Energy-303.340572
Nuclear repulsion energy116.165449
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 QCISD(T)=FULL/6-31G*
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' 1751 1751        
2 A' 929 929        
3 A' 777 777        
4 A' 432 432        
5 A' 287 287        
6 A" 363 363        

Unscaled Zero Point Vibrational Energy (zpe) 2269.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2269.0 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 QCISD(T)=FULL/6-31G*
ABC
0.69529 0.24466 0.18098

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.314 0.334 0.000
O2 0.000 0.947 0.000
N3 -1.020 -0.121 0.000
O4 -0.585 -1.216 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.45002.37802.4513
O21.45001.47702.2410
N32.37801.47701.1785
O42.45132.24101.1785

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 108.666 O2 N3 O4 114.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability