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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-5278.175758
Energy at 298.15K 
HF Energy-5277.641252
Nuclear repulsion energy480.853127
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 MP2/6-31G**
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' 3245 3039 2.01 72.40 0.26 0.41
2 A' 1352 1266 22.36 4.90 0.73 0.85
3 A' 1133 1061 160.52 1.82 0.72 0.84
4 A' 633 593 23.83 9.44 0.10 0.18
5 A' 358 335 0.47 4.36 0.19 0.31
6 A' 180 169 0.01 3.33 0.46 0.63
7 A" 1232 1154 94.07 3.11 0.75 0.86
8 A" 719 673 178.32 4.63 0.75 0.86
9 A" 298 279 0.01 2.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4574.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4284.4 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 MP2/6-31G**
ABC
0.18101 0.04097 0.03416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.798 0.000
H2 -1.010 1.394 0.000
F3 0.991 1.598 0.000
Br4 -0.104 -0.294 1.604
Br5 -0.104 -0.294 -1.604

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08431.35601.94001.9400
H21.08432.01072.49812.4981
F31.35602.01072.71112.7111
Br41.94002.49812.71113.2072
Br51.94002.49812.71113.2072

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.474 H2 C1 Br4 108.020
H2 C1 Br5 108.020 F3 C1 Br4 109.402
F3 C1 Br5 109.402 Br4 C1 Br5 111.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability