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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-5278.196163
Energy at 298.15K 
HF Energy-5277.641374
Nuclear repulsion energy480.472984
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 CCD/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' 3251 3048 2.68      
2 A' 1368 1282 23.98      
3 A' 1158 1086 155.84      
4 A' 632 593 21.79      
5 A' 359 337 0.44      
6 A' 180 169 0.02      
7 A" 1243 1166 92.71      
8 A" 730 684 155.71      
9 A" 301 282 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 4611.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4323.3 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 CCD/6-31G**
ABC
0.18174 0.04081 0.03407

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.797 0.000
H2 -1.007 1.395 0.000
F3 0.989 1.595 0.000
Br4 -0.104 -0.293 1.607
Br5 -0.104 -0.293 -1.607

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08291.35311.94161.9416
H21.08292.00532.49922.4992
F31.35312.00532.70932.7093
Br41.94162.49922.70933.2138
Br51.94162.49922.70933.2138

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.319 H2 C1 Br4 108.060
H2 C1 Br5 108.060 F3 C1 Br4 109.337
F3 C1 Br5 109.337 Br4 C1 Br5 111.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability