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All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-1417.435662
Energy at 298.15K-1417.437413
HF Energy-1416.869392
Nuclear repulsion energy262.750583
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3218 3065 0.37      
2 A1 698 664 6.99      
3 A1 383 365 0.59      
4 E 1310 1248 29.03      
4 E 1310 1248 29.03      
5 E 821 782 136.38      
5 E 821 782 136.38      
6 E 274 261 0.23      
6 E 274 261 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 4554.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4337.5 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 QCISD/6-31G*
ABC
0.10872 0.10872 0.05638

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.462
H2 0.000 0.000 1.508
Cl3 0.000 1.590 -0.084
Cl4 1.377 -0.795 -0.084
Cl5 -1.377 -0.795 -0.084

Atom - Atom Distances (Å)
  C1 H2 Cl3 Cl4 Cl5
C11.04581.68061.68061.6806
H21.04582.24932.24932.2493
Cl31.68062.24932.75322.7532
Cl41.68062.24932.75322.7532
Cl51.68062.24932.75322.7532

picture of Chloroform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Cl3 108.942 H2 C1 Cl4 108.942
H2 C1 Cl5 108.942 Cl3 C1 Cl4 109.995
Cl3 C1 Cl5 109.995 Cl4 C1 Cl5 109.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability