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

using model chemistry: TPSSh/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1878.969321
Energy at 298.15K-1878.969802
HF Energy-1878.969321
Nuclear repulsion energy435.274607
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/aug-cc-pVDZ
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 454 439 0.00 22.87 0.00 0.00
2 E 212 205 0.00 2.48 0.75 0.86
2 E 212 205 0.00 2.48 0.75 0.86
3 T2 748 724 171.66 5.20 0.75 0.86
3 T2 748 724 171.66 5.20 0.75 0.86
3 T2 748 724 171.66 5.20 0.75 0.86
4 T2 309 299 0.28 3.30 0.75 0.86
4 T2 309 299 0.28 3.30 0.75 0.86
4 T2 309 299 0.28 3.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2023.5 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 1957.4 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 TPSSh/aug-cc-pVDZ
ABC
0.05661 0.05661 0.05661

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.032 1.032 1.032
Cl3 -1.032 -1.032 1.032
Cl4 -1.032 1.032 -1.032
Cl5 1.032 -1.032 -1.032

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.78691.78691.78691.7869
Cl21.78692.91812.91812.9181
Cl31.78692.91812.91812.9181
Cl41.78692.91812.91812.9181
Cl51.78692.91812.91812.9181

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.248      
2 Cl 0.312      
3 Cl 0.312      
4 Cl 0.312      
5 Cl 0.312      


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 10.372 0.000 0.000
y 0.000 10.372 0.000
z 0.000 0.000 10.372


<r2> (average value of r2) Å2
<r2> 251.333
(<r2>)1/2 15.853