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All results from a given calculation for CCl4 (Carbon tetrachloride)

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-64.080522
Energy at 298.15K-64.081203
HF Energy-64.080522
Nuclear repulsion energy84.576426
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 HF/CEP-121G
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 457 417 0.00 36.81 0.00 0.00
2 E 228 208 0.00 7.17 0.75 0.86
2 E 228 208 0.00 7.17 0.75 0.86
3 T2 834 761 167.08 18.92 0.75 0.86
3 T2 834 761 167.08 18.92 0.75 0.86
3 T2 834 761 167.08 18.92 0.75 0.86
4 T2 325 296 1.02 10.44 0.75 0.86
4 T2 325 296 1.02 10.44 0.75 0.86
4 T2 325 296 1.02 10.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2193.6 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2001.6 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 HF/CEP-121G
ABC
0.05415 0.05415 0.05415

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.055 1.055 1.055
Cl3 -1.055 -1.055 1.055
Cl4 -1.055 1.055 -1.055
Cl5 1.055 -1.055 -1.055

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.82721.82721.82721.8272
Cl21.82722.98382.98382.9838
Cl31.82722.98382.98382.9838
Cl41.82722.98382.98382.9838
Cl51.82722.98382.98382.9838

picture of Carbon tetrachloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.471 Cl2 C1 Cl4 109.471
Cl2 C1 Cl5 109.471 Cl3 C1 Cl4 109.471
Cl3 C1 Cl5 109.471 Cl4 C1 Cl5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.708      
2 Cl 0.177      
3 Cl 0.177      
4 Cl 0.177      
5 Cl 0.177      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -54.728 0.000 0.000
y 0.000 -54.728 0.000
z 0.000 0.000 -54.728
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
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 7.252 0.000 0.000
y 0.000 7.252 0.000
z 0.000 0.000 7.252


<r2> (average value of r2) Å2
<r2> 127.666
(<r2>)1/2 11.299