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: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-3167.349652
Energy at 298.15K-3167.354196
HF Energy-3167.027132
Nuclear repulsion energy311.602505
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 MP3=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 3248 3248 2.96      
2 A 1327 1327 18.11      
3 A 1253 1253 69.22      
4 A 1072 1072 129.27      
5 A 725 725 163.13      
6 A 622 622 38.84      
7 A 385 385 2.23      
8 A 298 298 0.83      
9 A 215 215 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 4571.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4571.4 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 MP3=FULL/6-31G
ABC
0.20043 0.06303 0.04956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.563 0.477 0.441
Br2 -1.236 -0.199 -0.030
Cl3 1.900 -0.697 -0.070
F4 0.774 1.704 -0.212
H5 0.620 0.620 1.516

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.97881.85131.40591.0856
Br21.97883.17502.77442.5510
Cl31.85133.17502.65552.4264
F41.40592.77442.65552.0453
H51.08562.55102.42642.0453

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.940 Br2 C1 F4 108.936
Br2 C1 H5 109.205 Cl3 C1 F4 108.457
Cl3 C1 H5 108.592 F4 C1 H5 109.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability