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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-3168.207366
Energy at 298.15K-3168.212076
HF Energy-3167.429022
Nuclear repulsion energy323.692997
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(T)/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3179 3179        
2 A 1362 1362        
3 A 1250 1250        
4 A 1146 1146        
5 A 801 801        
6 A 681 681        
7 A 427 427        
8 A 324 324        
9 A 229 229        

Unscaled Zero Point Vibrational Energy (zpe) 4699.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4699.0 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(T)/6-31G(2df,p)
ABC
0.21645 0.06810 0.05354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.552 0.464 0.415
Br2 -1.191 -0.190 -0.028
Cl3 1.822 -0.675 -0.067
F4 0.753 1.637 -0.205
H5 0.610 0.599 1.493

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.91381.77271.34111.0881
Br21.91383.05172.67282.4858
Cl31.77273.05172.55052.3510
F41.34112.67282.55051.9951
H51.08812.48582.35101.9951

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.689 Br2 C1 F4 109.134
Br2 C1 H5 108.663 Cl3 C1 F4 109.206
Cl3 C1 H5 108.136 F4 C1 H5 109.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability