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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-5278.167843
Energy at 298.15K 
HF Energy-5277.639176
Nuclear repulsion energy480.747562
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' 3232 3047 1.30 71.73 0.26 0.42
2 A' 1355 1278 21.40 4.99 0.74 0.85
3 A' 1131 1067 160.83 1.80 0.72 0.84
4 A' 633 597 24.52 9.57 0.10 0.19
5 A' 358 338 0.46 4.35 0.19 0.32
6 A' 180 170 0.01 3.33 0.47 0.63
7 A" 1234 1164 91.35 3.27 0.75 0.86
8 A" 717 676 179.24 4.63 0.75 0.86
9 A" 298 281 0.01 2.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4569.0 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4308.6 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
0.18098 0.04096 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 0.799 0.000
H2 -1.008 1.403 0.000
F3 0.994 1.595 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
C11.08711.35671.94091.9409
H21.08712.01202.50382.5038
F31.35672.01202.71062.7106
Br41.94092.50382.71063.2075
Br51.94092.50382.71063.2075

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.344 H2 C1 Br4 108.232
H2 C1 Br5 108.232 F3 C1 Br4 109.290
F3 C1 Br5 109.290 Br4 C1 Br5 111.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability