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

using model chemistry: B3LYP/3-21G*

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 B3LYP/3-21G*
 hartrees
Energy at 0K-303.140004
Energy at 298.15K-303.141525
HF Energy-303.140004
Nuclear repulsion energy113.139134
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 B3LYP/3-21G*
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' 1522 1465 146.44      
2 A' 1049 1009 5.54      
3 A' 748 720 39.64      
4 A' 567 545 74.24      
5 A' 250 241 0.08      
6 A" 327 314 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 2231.3 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 2146.5 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 B3LYP/3-21G*
ABC
0.65007 0.23541 0.17283

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.316 0.351 0.000
O2 0.000 1.008 0.000
N3 -1.066 -0.175 0.000
O4 -0.548 -1.249 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.47072.43922.4562
O21.47071.59252.3223
N32.43921.59251.1920
O42.45622.32231.1920

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 105.485 O2 N3 O4 112.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.093      
2 O -0.058      
3 N 0.349      
4 O -0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.803 -0.408 0.000 0.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.236 0.060 0.000
y 0.060 -21.322 0.000
z 0.000 0.000 -19.095
Traceless
 xyz
x -0.028 0.060 0.000
y 0.060 -1.656 0.000
z 0.000 0.000 1.684
Polar
3z2-r23.368
x2-y21.085
xy0.060
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.956 0.536 0.000
y 0.536 3.038 0.000
z 0.000 0.000 0.659


<r2> (average value of r2) Å2
<r2> 60.492
(<r2>)1/2 7.778