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All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-1417.466698
Energy at 298.15K-1417.468458
HF Energy-1416.869468
Nuclear repulsion energy263.107293
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 CCSD=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 3222 3060 0.28      
2 A1 700 665 6.82      
3 A1 385 365 0.59      
4 E 1313 1247 28.33      
4 E 1313 1247 28.33      
5 E 825 784 132.80      
5 E 825 784 132.79      
6 E 276 262 0.24      
6 E 276 262 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 4567.1 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4337.9 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 CCSD=FULL/6-31G*
ABC
0.10902 0.10902 0.05654

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.461
H2 0.000 0.000 1.507
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
C11.04601.68041.68041.6804
H21.04602.24892.24892.2489
Cl31.68042.24892.75332.7533
Cl41.68042.24892.75332.7533
Cl51.68042.24892.75332.7533

picture of Chloroform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Cl3 108.918 H2 C1 Cl4 108.918
H2 C1 Cl5 108.918 Cl3 C1 Cl4 110.019
Cl3 C1 Cl5 110.019 Cl4 C1 Cl5 110.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability