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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: BLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-192.696321
Energy at 298.15K-192.696108
HF Energy-192.696321
Nuclear repulsion energy55.011426
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/aug-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 Σ 2295 2287 102.76      
2 Σ 1035 1031 62.38      
3 Π 453 452 4.93      
3 Π 453 452 4.93      

Unscaled Zero Point Vibrational Energy (zpe) 2118.2 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 2111.0 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/aug-cc-pVTZ
B
0.34574

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.154
F2 0.000 0.000 1.128
N3 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28181.1643
F21.28182.4461
N31.16432.4461

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.231      
2 F -0.108      
3 N -0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.211 2.211
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.420 0.000 0.000
y 0.000 -15.420 0.000
z 0.000 0.000 -19.276
Traceless
 xyz
x 1.928 0.000 0.000
y 0.000 1.928 0.000
z 0.000 0.000 -3.856
Polar
3z2-r2-7.711
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.301 0.000 0.000
y 0.000 2.301 0.000
z 0.000 0.000 4.045


<r2> (average value of r2) Å2
<r2> 34.189
(<r2>)1/2 5.847