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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-3170.595912
Energy at 298.15K-3170.600588
HF Energy-3169.836709
Nuclear repulsion energy319.561425
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/TZVP
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 3183 3065        
2 A 1354 1303        
3 A 1256 1210        
4 A 1086 1046        
5 A 789 760        
6 A 658 634        
7 A 425 410        
8 A 314 303        
9 A 224 216        

Unscaled Zero Point Vibrational Energy (zpe) 4645.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4472.7 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/TZVP
ABC
0.21356 0.06597 0.05203

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.573 0.459 0.414
Br2 -1.212 -0.187 -0.028
Cl3 1.844 -0.685 -0.068
F4 0.781 1.649 -0.203
H5 0.614 0.599 1.490

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.94971.77641.35561.0858
Br21.94973.09692.71542.5017
Cl31.77643.09692.56792.3635
F41.35562.71542.56791.9982
H51.08582.50172.36351.9982

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.350 Br2 C1 F4 109.155
Br2 C1 H5 107.568 Cl3 C1 F4 109.414
Cl3 C1 H5 108.934 F4 C1 H5 109.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability