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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-1870.450975
Energy at 298.15K-1870.451478
HF Energy-1870.450975
Nuclear repulsion energy436.261426
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 B1B95/3-21G*
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 454 434 0.00 19.17 0.00 0.00
2 E 221 211 0.00 4.67 0.75 0.86
2 E 221 211 0.00 4.67 0.75 0.86
3 T2 743 709 180.21 2.67 0.75 0.86
3 T2 743 709 180.21 2.67 0.75 0.86
3 T2 743 709 180.21 2.67 0.75 0.86
4 T2 317 303 0.01 6.26 0.75 0.86
4 T2 317 303 0.01 6.26 0.75 0.86
4 T2 317 303 0.01 6.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2036.7 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1944.9 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 B1B95/3-21G*
ABC
0.05687 0.05687 0.05687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.029 1.029 1.029
Cl3 -1.029 -1.029 1.029
Cl4 -1.029 1.029 -1.029
Cl5 1.029 -1.029 -1.029

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.78291.78291.78291.7829
Cl21.78292.91152.91152.9115
Cl31.78292.91152.91152.9115
Cl41.78292.91152.91152.9115
Cl51.78292.91152.91152.9115

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 B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.526      
2 Cl 0.131      
3 Cl 0.131      
4 Cl 0.131      
5 Cl 0.131      


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 -55.226 0.000 0.000
y 0.000 -55.226 0.000
z 0.000 0.000 -55.226
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 7.129 0.000 0.000
y 0.000 7.129 0.000
z 0.000 0.000 7.129


<r2> (average value of r2) Å2
<r2> 250.649
(<r2>)1/2 15.832