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

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-1877.947907
Energy at 298.15K-1877.948229
HF Energy-1877.847082
Nuclear repulsion energy420.193944
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 B2PLYP=FULL/6-31G
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 412 412 0.00 25.60 0.00 0.00
2 E 207 207 0.00 6.73 0.75 0.86
2 E 207 207 0.00 6.73 0.75 0.86
3 T2 709 709 180.42 4.73 0.75 0.86
3 T2 709 709 180.42 4.73 0.75 0.86
3 T2 709 709 180.42 4.73 0.75 0.86
4 T2 299 299 0.08 9.43 0.75 0.86
4 T2 299 299 0.08 9.43 0.75 0.86
4 T2 299 299 0.08 9.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1925.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1925.0 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 B2PLYP=FULL/6-31G
ABC
0.05276 0.05276 0.05276

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Cl2 1.069 1.069 1.069
Cl3 -1.069 -1.069 1.069
Cl4 -1.069 1.069 -1.069
Cl5 1.069 -1.069 -1.069

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4 Cl5
C11.85111.85111.85111.8511
Cl21.85113.02283.02283.0228
Cl31.85113.02283.02283.0228
Cl41.85113.02283.02283.0228
Cl51.85113.02283.02283.0228

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