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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-303.505920
Energy at 298.15K-303.507568
HF Energy-303.505920
Nuclear repulsion energy115.754982
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 LSDA/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' 1854 1834 215.37      
2 A' 1272 1258 69.53      
3 A' 754 746 9.29      
4 A' 500 494 201.55      
5 A' 189 187 9.77      
6 A" 577 570 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 2572.2 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2544.1 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 LSDA/cc-pVTZ
ABC
0.76278 0.20964 0.16444

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.534 0.202 0.000
O2 0.000 0.849 0.000
N3 -0.889 0.051 0.000
O4 -0.948 -1.120 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.66502.42782.8123
O21.66501.19442.1849
N32.42781.19441.1722
O42.81232.18491.1722

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 115.232 O2 N3 O4 134.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.275      
2 O 0.080      
3 N 0.267      
4 O -0.073      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.266 0.338 0.000 2.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.741 -0.953 0.000
y -0.953 -21.081 0.000
z 0.000 0.000 -19.484
Traceless
 xyz
x -2.458 -0.953 0.000
y -0.953 0.032 0.000
z 0.000 0.000 2.426
Polar
3z2-r24.853
x2-y2-1.660
xy-0.953
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.105 0.887 0.000
y 0.887 3.323 0.000
z 0.000 0.000 1.452


<r2> (average value of r2) Å2
<r2> 63.266
(<r2>)1/2 7.954