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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-5283.981931
Energy at 298.15K 
HF Energy-5282.636403
Nuclear repulsion energy481.659447
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/6-311G*
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' 3229 3229 2.56      
2 A' 1384 1384 23.31      
3 A' 1159 1159 185.19      
4 A' 644 644 22.37      
5 A' 371 371 0.42      
6 A' 177 177 0.01      
7 A" 1266 1266 95.00      
8 A" 748 748 173.34      
9 A" 311 311 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 4644.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4644.3 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 MP3=FULL/6-311G*
ABC
0.18559 0.04072 0.03411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.781 0.000
H2 -1.003 1.384 0.000
F3 0.973 1.584 0.000
Br4 -0.102 -0.290 1.609
Br5 -0.102 -0.290 -1.609

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08421.34141.93321.9332
H21.08421.98582.49102.4910
F31.34141.98582.69382.6938
Br41.93322.49102.69383.2182
Br51.93322.49102.69383.2182

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.451 H2 C1 Br4 107.958
H2 C1 Br5 107.958 F3 C1 Br4 109.366
F3 C1 Br5 109.366 Br4 C1 Br5 112.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability