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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-64.356291
Energy at 298.15K-64.356660
HF Energy-64.077506
Nuclear repulsion energy82.744787
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 MP2/CEP-121G
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 411 401 0.00 19.99 0.00 0.00
2 E 207 202 0.00 7.75 0.75 0.86
2 E 207 202 0.00 7.75 0.75 0.86
3 T2 731 713 143.55 2.68 0.75 0.86
3 T2 731 713 143.55 2.68 0.75 0.86
3 T2 731 713 143.55 2.68 0.75 0.86
4 T2 296 289 0.26 9.87 0.75 0.86
4 T2 296 289 0.26 9.87 0.75 0.86
4 T2 296 289 0.26 9.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1952.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1905.5 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 MP2/CEP-121G
ABC
0.05183 0.05183 0.05183

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.078 1.078 1.078
Cl3 -1.078 -1.078 1.078
Cl4 -1.078 1.078 -1.078
Cl5 1.078 -1.078 -1.078

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.86771.86771.86771.8677
Cl21.86773.04993.04993.0499
Cl31.86773.04993.04993.0499
Cl41.86773.04993.04993.0499
Cl51.86773.04993.04993.0499

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