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

using model chemistry: SVWN/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 SVWN/aug-cc-pVDZ
 hartrees
Energy at 0K-1874.153268
Energy at 298.15K-1874.153795
HF Energy-1874.153268
Nuclear repulsion energy439.775152
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 SVWN/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 469 466 0.00 21.63 0.00 0.00
2 E 212 211 0.00 2.47 0.75 0.86
2 E 212 211 0.00 2.47 0.75 0.86
3 T2 760 754 174.04 3.48 0.75 0.86
3 T2 760 754 174.04 3.48 0.75 0.86
3 T2 760 754 174.04 3.48 0.75 0.86
4 T2 314 312 0.22 2.95 0.75 0.86
4 T2 314 312 0.22 2.95 0.75 0.86
4 T2 314 312 0.22 2.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2056.8 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2041.2 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 SVWN/aug-cc-pVDZ
ABC
0.05779 0.05779 0.05779

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.021 1.021 1.021
Cl3 -1.021 -1.021 1.021
Cl4 -1.021 1.021 -1.021
Cl5 1.021 -1.021 -1.021

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.76871.76871.76871.7687
Cl21.76872.88822.88822.8882
Cl31.76872.88822.88822.8882
Cl41.76872.88822.88822.8882
Cl51.76872.88822.88822.8882

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 SVWN/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.407      
2 Cl 0.352      
3 Cl 0.352      
4 Cl 0.352      
5 Cl 0.352      


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 -54.924 0.000 0.000
y 0.000 -54.924 0.000
z 0.000 0.000 -54.924
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 10.468 0.000 0.000
y 0.000 10.468 0.000
z 0.000 0.000 10.468


<r2> (average value of r2) Å2
<r2> 247.020
(<r2>)1/2 15.717