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All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1417.452455
Energy at 298.15K-1417.454171
HF Energy-1416.869155
Nuclear repulsion energy262.067329
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 MP4/6-31G*
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 3192 3048        
2 A1 688 657        
3 A1 378 361        
4 E 1296 1238        
4 E 1296 1238        
5 E 800 764        
5 E 800 764        
6 E 271 259        
6 E 271 259        

Unscaled Zero Point Vibrational Energy (zpe) 4495.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4292.7 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 MP4/6-31G*
ABC
0.10816 0.10816 0.05609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.455
H2 0.000 0.000 1.545
Cl3 0.000 1.693 -0.084
Cl4 1.466 -0.846 -0.084
Cl5 -1.466 -0.846 -0.084

Atom - Atom Distances (Å)
  C1 H2 Cl3 Cl4 Cl5
C11.08971.77631.77631.7763
H21.08972.34882.34882.3488
Cl31.77632.34882.93162.9316
Cl41.77632.34882.93162.9316
Cl51.77632.34882.93162.9316

picture of Chloroform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Cl3 107.659 H2 C1 Cl4 107.659
H2 C1 Cl5 107.659 Cl3 C1 Cl4 111.221
Cl3 C1 Cl5 111.221 Cl4 C1 Cl5 111.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability