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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-3170.320627
Energy at 298.15K-3170.325429
HF Energy-3169.776225
Nuclear repulsion energy323.409046
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 CID/6-311G*
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 3290 3056 5.67      
2 A 1430 1329 26.55      
3 A 1333 1239 93.84      
4 A 1190 1106 205.41      
5 A 853 793 207.25      
6 A 704 654 48.54      
7 A 452 420 1.33      
8 A 337 313 0.31      
9 A 241 224 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 4914.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 4566.3 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 CID/6-311G*
ABC
0.21949 0.06747 0.05327

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.567 0.454 0.407
Br2 -1.199 -0.185 -0.028
Cl3 1.824 -0.676 -0.067
F4 0.771 1.625 -0.201
H5 0.613 0.595 1.477

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.92771.75531.33521.0796
Br21.92773.06232.68112.4812
Cl31.75533.06232.53382.3370
F41.33522.68112.53381.9746
H51.07962.48122.33701.9746

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.418 Br2 C1 F4 109.163
Br2 C1 H5 107.837 Cl3 C1 F4 109.398
Cl3 C1 H5 108.705 F4 C1 H5 109.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability