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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

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 PBEPBEultrafine/aug-cc-pCVTZ
 hartrees
Energy at 0K-137.694791
Energy at 298.15K 
HF Energy-137.694791
Nuclear repulsion energy22.206168
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 PBEPBEultrafine/aug-cc-pCVTZ
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 1252 1252 181.16 9.98 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 626.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 626.1 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 PBEPBEultrafine/aug-cc-pCVTZ
B
1.38419

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.772
F2 0.000 0.000 0.515

Atom - Atom Distances (Å)
  C1 F2
C11.2868
F21.2868

picture of Fluoromethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.042      
2 F -0.042      


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 0.858 0.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.683 0.000 0.000
y 0.000 -9.897 0.000
z 0.000 0.000 -12.386
Traceless
 xyz
x -0.542 0.000 0.000
y 0.000 2.138 0.000
z 0.000 0.000 -1.596
Polar
3z2-r2-3.192
x2-y2-1.786
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.365 0.000 0.000
y 0.000 1.948 0.000
z 0.000 0.000 2.429


<r2> (average value of r2) Å2
<r2> 13.033
(<r2>)1/2 3.610