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: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-65.756060
Energy at 298.15K-65.757463
HF Energy-65.756060
Nuclear repulsion energy62.472071
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/CEP-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' 1590 1540 182.02      
2 A' 878 850 23.89      
3 A' 753 729 46.73      
4 A' 465 450 66.24      
5 A' 210 204 0.76      
6 A" 369 357 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 2132.6 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2065.2 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 B3LYP/CEP-31G
ABC
0.70002 0.21222 0.16285

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.403 0.412 0.000
O2 0.000 0.933 0.000
N3 -1.040 -0.125 0.000
O4 -0.668 -1.287 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.49672.50122.6785
O21.49671.48362.3188
N32.50121.48361.2208
O42.67852.31881.2208

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 114.120 O2 N3 O4 117.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.134      
2 O 0.020      
3 N 0.102      
4 O 0.012      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.938 -0.235 0.000 0.967
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.962 -0.290 0.000
y -0.290 -22.822 0.000
z 0.000 0.000 -19.814
Traceless
 xyz
x -0.644 -0.290 0.000
y -0.290 -1.934 0.000
z 0.000 0.000 2.578
Polar
3z2-r25.155
x2-y20.860
xy-0.290
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.898 0.781 0.000
y 0.781 3.602 0.000
z 0.000 0.000 0.898


<r2> (average value of r2) Å2
<r2> 51.743
(<r2>)1/2 7.193