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

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 C*V 1Σ
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-192.635421
Energy at 298.15K-192.635279
Nuclear repulsion energy55.854710
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 Σ 2460 2348 121.91      
2 Σ 1115 1064 62.47      
3 Π 494 472 8.30      
3 Π 494 472 8.30      

Unscaled Zero Point Vibrational Energy (zpe) 2281.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2177.6 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*
B
0.35648

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.149
F2 0.000 0.000 1.110
N3 0.000 0.000 -1.299

Atom - Atom Distances (Å)
  C1 F2 N3
C11.25911.1503
F21.25912.4093
N31.15032.4093

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 mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.396      
2 F -0.089      
3 N -0.307      


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 2.242 2.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.912 0.000 0.000
y 0.000 -14.912 0.000
z 0.000 0.000 -19.016
Traceless
 xyz
x 2.052 0.000 0.000
y 0.000 2.052 0.000
z 0.000 0.000 -4.105
Polar
3z2-r2-8.210
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 1.353 0.000 0.000
y 0.000 1.353 0.000
z 0.000 0.000 3.309


<r2> (average value of r2) Å2
<r2> 33.208
(<r2>)1/2 5.763