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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: B3LYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-229.751295
Energy at 298.15K 
HF Energy-229.751295
Nuclear repulsion energy65.164248
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/aug-cc-pVDZ
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' 1947 1889 259.65 8.74 0.20 0.34
2 A' 778 755 182.87 3.65 0.40 0.57
3 A' 519 503 124.67 10.57 0.35 0.51

Unscaled Zero Point Vibrational Energy (zpe) 1621.8 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 1573.8 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/aug-cc-pVDZ
ABC
3.15318 0.38911 0.34637

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.958 -0.628 0.000
N2 0.000 0.568 0.000
O3 1.077 0.209 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.53222.2002
N21.53221.1359
O32.20021.1359

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.224
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.383      
2 N 0.576      
3 O -0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.355 1.103 0.000 1.747
CHELPG 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.790 -0.425 0.000
y -0.425 -16.129 0.000
z 0.000 0.000 -14.627
Traceless
 xyz
x -1.412 -0.425 0.000
y -0.425 -0.421 0.000
z 0.000 0.000 1.833
Polar
3z2-r23.665
x2-y2-0.661
xy-0.425
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.351 0.673 0.000
y 0.673 2.416 0.000
z 0.000 0.000 1.647


<r2> (average value of r2) Å2
<r2> 33.595
(<r2>)1/2 5.796