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

using model chemistry: BLYP/cc-pVDZ

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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-304.850115
Energy at 298.15K-304.851665
HF Energy-304.850115
Nuclear repulsion energy112.647754
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 BLYP/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' 1667 1669 189.22      
2 A' 1118 1120 40.26      
3 A' 733 734 9.66      
4 A' 481 482 122.29      
5 A' 174 174 6.45      
6 A" 528 529 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 2350.0 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 2353.8 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 BLYP/cc-pVDZ
ABC
0.73955 0.19682 0.15545

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.579 0.235 0.000
O2 0.000 0.855 0.000
N3 -0.937 0.042 0.000
O4 -0.957 -1.157 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.69642.52362.8927
O21.69641.24072.2277
N32.52361.24071.1989
O42.89272.22771.1989

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 117.618 O2 N3 O4 131.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.225      
2 O 0.047      
3 N 0.257      
4 O -0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.937 0.223 0.000 1.950
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.979 -0.985 0.000
y -0.985 -20.805 0.000
z 0.000 0.000 -19.067
Traceless
 xyz
x -2.043 -0.985 0.000
y -0.985 -0.282 0.000
z 0.000 0.000 2.325
Polar
3z2-r24.649
x2-y2-1.174
xy-0.985
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.745 0.943 0.000
y 0.943 3.009 0.000
z 0.000 0.000 1.006


<r2> (average value of r2) Å2
<r2> 65.852
(<r2>)1/2 8.115