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

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-304.821968
Energy at 298.15K-304.823553
HF Energy-304.821968
Nuclear repulsion energy118.995225
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 mPW1PW91/6-311G*
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' 1826 1742 207.69      
2 A' 957 913 7.13      
3 A' 831 793 100.74      
4 A' 448 428 79.27      
5 A' 259 247 2.45      
6 A" 447 427 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 2383.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2275.1 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 mPW1PW91/6-311G*
ABC
0.76765 0.24525 0.18587

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.325 0.345 0.000
O2 0.000 0.880 0.000
N3 -0.973 -0.084 0.000
O4 -0.640 -1.194 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42912.33782.4962
O21.42911.36982.1706
N32.33781.36981.1587
O42.49622.17061.1587

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 113.269 O2 N3 O4 118.051
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.133      
2 O -0.000      
3 N 0.279      
4 O -0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.603 0.090 0.000 0.610
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.200 -0.310 0.000
y -0.310 -21.809 0.000
z 0.000 0.000 -19.425
Traceless
 xyz
x -0.583 -0.310 0.000
y -0.310 -1.496 0.000
z 0.000 0.000 2.080
Polar
3z2-r24.159
x2-y20.609
xy-0.310
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.345 0.552 0.000
y 0.552 3.084 0.000
z 0.000 0.000 1.110


<r2> (average value of r2) Å2
<r2> 57.430
(<r2>)1/2 7.578