return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: MP4=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-3167.868547
Energy at 298.15K-3167.873215
HF Energy-3167.233003
Nuclear repulsion energy320.150102
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=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 A 3180 3058        
2 A 1359 1307        
3 A 1265 1216        
4 A 1119 1076        
5 A 804 773        
6 A 659 634        
7 A 424 408        
8 A 310 298        
9 A 230 221        

Unscaled Zero Point Vibrational Energy (zpe) 4675.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4495.6 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=FULL/6-31G*
ABC
0.21310 0.06651 0.05238

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.582 0.457 0.420
Br2 -1.208 -0.185 -0.029
Cl3 1.830 -0.689 -0.069
F4 0.786 1.648 -0.205
H5 0.618 0.595 1.502

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.95401.76411.36061.0908
Br21.95403.08072.71432.5071
Cl31.76413.08072.56312.3636
F41.36062.71432.56312.0125
H51.09082.50712.36362.0125

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.803 Br2 C1 F4 108.625
Br2 C1 H5 107.442 Cl3 C1 F4 109.552
Cl3 C1 H5 109.502 F4 C1 H5 109.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability