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

using model chemistry: B2PLYP/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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-192.592408
Energy at 298.15K-192.592231
HF Energy-192.398299
Nuclear repulsion energy55.497651
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 B2PLYP/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 2351 2256 96.34      
2 Σ 1085 1041 57.42      
3 Π 471 452 7.12      
4 Π 471 452 7.12      

Unscaled Zero Point Vibrational Energy (zpe) 2189.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2100.3 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 B2PLYP/cc-pVTZ
B
0.35195

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

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 1.114
N3 0.000 0.000 -1.304

Atom - Atom Distances (Å)
  C1 F2 N3
C11.26321.1544
F21.26322.4176
N31.15442.4176

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 B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.154      
2 F -0.055      
3 N -0.100      


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 2.227 2.227
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.122 0.000 0.000
y 0.000 -15.122 0.000
z 0.000 0.000 -19.051
Traceless
 xyz
x 1.964 0.000 0.000
y 0.000 1.964 0.000
z 0.000 0.000 -3.929
Polar
3z2-r2-7.857
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 1.710 0.000 0.000
y 0.000 1.710 0.000
z 0.000 0.000 3.474


<r2> (average value of r2) Å2
<r2> 33.600
(<r2>)1/2 5.797