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All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-797.432450
Energy at 298.15K 
HF Energy-797.432450
Nuclear repulsion energy247.554224
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 PBEPBE/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 A1 1033 1024 517.92 1.38 0.51 0.68
2 A1 749 742 47.89 4.87 0.00 0.01
3 A1 443 439 2.83 6.51 0.38 0.55
4 E 1173 1162 333.82 0.32 0.75 0.86
4 E 1173 1162 333.82 0.32 0.75 0.86
5 E 538 534 1.41 1.81 0.75 0.86
5 E 538 534 1.41 1.81 0.75 0.86
6 E 334 331 0.05 2.05 0.75 0.86
6 E 334 331 0.05 2.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3157.1 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3128.4 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 PBEPBE/6-311G**
ABC
0.18675 0.10801 0.10801

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.360
Cl2 0.000 0.000 1.427
F3 0.000 1.259 -0.819
F4 1.090 -0.629 -0.819
F5 -1.090 -0.629 -0.819

Atom - Atom Distances (Å)
  C1 Cl2 F3 F4 F5
C11.78681.33951.33951.3395
Cl21.78682.57422.57422.5742
F31.33952.57422.17982.1798
F41.33952.57422.17982.1798
F51.33952.57422.17982.1798

picture of Methane, chlorotrifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 F3 110.028 Cl2 C1 F4 110.028
Cl2 C1 F5 110.028 F3 C1 F4 108.909
F3 C1 F5 108.909 F4 C1 F5 108.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.448      
2 Cl -0.049      
3 F -0.133      
4 F -0.133      
5 F -0.133      


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 0.012 0.012
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.426 0.000 0.000
y 0.000 -33.426 0.000
z 0.000 0.000 -32.037
Traceless
 xyz
x -0.694 0.000 0.000
y 0.000 -0.694 0.000
z 0.000 0.000 1.389
Polar
3z2-r22.778
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 2.651 0.000 0.000
y 0.000 2.651 0.000
z 0.000 0.000 4.670


<r2> (average value of r2) Å2
<r2> 116.839
(<r2>)1/2 10.809