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All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-1417.742709
Energy at 298.15K 
Nuclear repulsion energy264.539950
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/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.11026 0.11026 0.05723

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.457
H2 0.000 0.000 1.538
Cl3 0.000 1.676 -0.084
Cl4 1.451 -0.838 -0.084
Cl5 -1.451 -0.838 -0.084

Atom - Atom Distances (Å)
  C1 H2 Cl3 Cl4 Cl5
C11.08141.76091.76091.7609
H21.08142.33242.33242.3324
Cl31.76092.33242.90242.9024
Cl41.76092.33242.90242.9024
Cl51.76092.33242.90242.9024

picture of Chloroform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Cl3 107.892 H2 C1 Cl4 107.892
H2 C1 Cl5 107.892 Cl3 C1 Cl4 111.003
Cl3 C1 Cl5 111.003 Cl4 C1 Cl5 111.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability