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All results from a given calculation for C2Cl4 (Tetrachloroethylene)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-1913.822988
Energy at 298.15K-1913.822580
HF Energy-1913.426457
Nuclear repulsion energy469.023277
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/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1577 1522 0.00      
2 Ag 390 377 0.00      
3 Ag 221 214 0.00      
4 Au 88 85 0.00      
5 B1u 690 666 47.20      
6 B1u 293 283 0.08      
7 B2g 408 394 0.00      
8 B2u 816 788 120.18      
9 B2u 164 158 1.33      
10 B3g 907 876 0.00      
11 B3g 322 311 0.00      
12 B3u 260 251 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 3068.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2961.9 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/SDD
ABC
0.05159 0.04211 0.02318

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
Cl3 0.000 1.528 1.668
Cl4 0.000 -1.528 1.668
Cl5 0.000 -1.528 -1.668
Cl6 0.000 1.528 -1.668

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6
C11.36701.81801.81802.80452.8045
C21.36702.80452.80451.81801.8180
Cl31.81802.80453.05704.52463.3358
Cl41.81802.80453.05703.33584.5246
Cl52.80451.81804.52463.33583.0570
Cl62.80451.81803.33584.52463.0570

picture of Tetrachloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.782 C1 C2 Cl6 122.782
C2 C1 Cl3 122.782 C2 C1 Cl4 122.782
Cl3 C1 Cl4 114.435 Cl5 C2 Cl6 114.435
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability