return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-304.632467
Energy at 298.15K-304.634130
HF Energy-304.632467
Nuclear repulsion energy119.406588
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 PBE1PBE/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' 1811 1740 202.34      
2 A' 975 937 20.60      
3 A' 855 822 84.33      
4 A' 496 477 90.49      
5 A' 272 261 1.29      
6 A" 449 432 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 2429.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2334.2 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 PBE1PBE/cc-pVTZ
ABC
0.77102 0.24779 0.18752

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.313 0.348 0.000
O2 0.000 0.880 0.000
N3 -0.970 -0.088 0.000
O4 -0.629 -1.195 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41702.32502.4805
O21.41701.37102.1684
N32.32501.37101.1582
O42.48052.16841.1582

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 112.995 O2 N3 O4 117.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.112      
2 O 0.030      
3 N 0.187      
4 O -0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.495 0.165 0.000 0.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.048 -0.288 0.000
y -0.288 -21.574 0.000
z 0.000 0.000 -19.495
Traceless
 xyz
x -0.513 -0.288 0.000
y -0.288 -1.303 0.000
z 0.000 0.000 1.816
Polar
3z2-r23.631
x2-y20.526
xy-0.288
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.549 0.568 0.000
y 0.568 3.345 0.000
z 0.000 0.000 1.461


<r2> (average value of r2) Å2
<r2> 56.978
(<r2>)1/2 7.548