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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-137.083720
Energy at 298.15K-137.082335
HF Energy-137.083720
Nuclear repulsion energy22.338761
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 SVWN/6-31+G**
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 1310 1290 192.08      

Unscaled Zero Point Vibrational Energy (zpe) 654.9 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 645.1 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 SVWN/6-31+G**
B
1.40077

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.768
F2 0.000 0.000 0.512

Atom - Atom Distances (Å)
  C1 F2
C11.2792
F21.2792

picture of Fluoromethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.025      
2 F -0.025      
22        


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 0.866 0.866
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.889 0.000 0.000
y 0.000 -11.768 0.000
z 0.000 0.000 -12.476
Traceless
 xyz
x 2.233 0.000 0.000
y 0.000 -0.585 0.000
z 0.000 0.000 -1.648
Polar
3z2-r2-3.295
x2-y21.879
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.525 0.000 0.000
y 0.000 1.920 0.000
z 0.000 0.000 2.215


<r2> (average value of r2) Å2
<r2> 12.997
(<r2>)1/2 3.605