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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-5283.236222
Energy at 298.15K 
HF Energy-5282.638076
Nuclear repulsion energy481.558454
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 MP2/6-311G**
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' 3208 3049 3.35 73.94 0.25 0.40
2 A' 1361 1294 22.81 5.79 0.73 0.85
3 A' 1118 1063 184.91 1.64 0.67 0.80
4 A' 641 609 23.17 9.59 0.13 0.24
5 A' 368 350 0.45 4.66 0.23 0.37
6 A' 176 167 0.00 4.15 0.52 0.68
7 A" 1235 1174 102.54 3.47 0.75 0.86
8 A" 738 702 187.31 4.79 0.75 0.86
9 A" 307 292 0.01 2.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4577.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 4349.0 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 MP2/6-311G**
ABC
0.18423 0.04081 0.03414

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.782 0.000
H2 -1.009 1.379 0.000
F3 0.977 1.591 0.000
Br4 -0.102 -0.291 1.607
Br5 -0.102 -0.291 -1.607

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08631.34871.93231.9323
H21.08631.99732.48932.4893
F31.34871.99732.69982.6998
Br41.93232.48932.69983.2143
Br51.93232.48932.69983.2143

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.755 H2 C1 Br4 107.789
H2 C1 Br5 107.789 F3 C1 Br4 109.453
F3 C1 Br5 109.453 Br4 C1 Br5 112.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability