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

using model chemistry: PBEPBEultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-1878.012948
Energy at 298.15K-1878.013371
HF Energy-1878.012948
Nuclear repulsion energy433.357163
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/6-31G**
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 445 439 0.00 19.34 0.00 0.00
2 E 213 211 0.00 4.67 0.75 0.86
2 E 213 211 0.00 4.67 0.75 0.86
3 T2 720 710 227.49 1.04 0.75 0.86
3 T2 720 710 227.49 1.04 0.75 0.86
3 T2 720 710 227.49 1.04 0.75 0.86
4 T2 310 306 0.44 6.59 0.75 0.86
4 T2 310 306 0.44 6.59 0.75 0.86
4 T2 310 306 0.44 6.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1981.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1953.8 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/6-31G**
ABC
0.05612 0.05612 0.05612

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.036 1.036 1.036
Cl3 -1.036 -1.036 1.036
Cl4 -1.036 1.036 -1.036
Cl5 1.036 -1.036 -1.036

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.79491.79491.79491.7949
Cl21.79492.93102.93102.9310
Cl31.79492.93102.93102.9310
Cl41.79492.93102.93102.9310
Cl51.79492.93102.93102.9310

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 PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.431      
2 Cl 0.108      
3 Cl 0.108      
4 Cl 0.108      
5 Cl 0.108      


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 -54.772 0.000 0.000
y 0.000 -54.772 0.000
z 0.000 0.000 -54.772
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 7.706 0.000 0.000
y 0.000 7.706 0.000
z 0.000 0.000 7.706


<r2> (average value of r2) Å2
<r2> 253.272
(<r2>)1/2 15.915