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

using model chemistry: TPSSh/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at TPSSh/STO-3G
 hartrees
Energy at 0K-1858.472084
Energy at 298.15K-1858.472270
HF Energy-1858.472084
Nuclear repulsion energy420.557025
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 TPSSh/STO-3G
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 458 458 0.00 16.55 0.00 0.00
2 E 196 196 0.00 4.29 0.75 0.86
2 E 196 196 0.00 4.29 0.75 0.86
3 T2 859 859 189.27 2.71 0.75 0.86
3 T2 859 859 189.27 2.71 0.75 0.86
3 T2 859 859 189.27 2.71 0.75 0.86
4 T2 293 293 1.93 5.41 0.75 0.86
4 T2 293 293 1.93 5.41 0.75 0.86
4 T2 293 293 1.93 5.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2152.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2152.8 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 TPSSh/STO-3G
ABC
0.05285 0.05285 0.05285

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/STO-3G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.068 1.068 1.068
Cl3 -1.068 -1.068 1.068
Cl4 -1.068 1.068 -1.068
Cl5 1.068 -1.068 -1.068

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.84951.84951.84951.8495
Cl21.84953.02023.02023.0202
Cl31.84953.02023.02023.0202
Cl41.84953.02023.02023.0202
Cl51.84953.02023.02023.0202

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 TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.119      
2 Cl -0.030      
3 Cl -0.030      
4 Cl -0.030      
5 Cl -0.030      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.966 0.000 0.000
y 0.000 3.966 0.000
z 0.000 0.000 3.966


<r2> (average value of r2) Å2
<r2> 265.645
(<r2>)1/2 16.299