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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-5283.240541
Energy at 298.15K 
HF Energy-5282.638099
Nuclear repulsion energy479.748560
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/cc-pVDZ
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' 3221 3054 3.22      
2 A' 1349 1279 23.15      
3 A' 1155 1095 185.51      
4 A' 635 602 22.03      
5 A' 365 346 0.45      
6 A' 175 166 0.02      
7 A" 1220 1156 91.49      
8 A" 736 698 166.87      
9 A" 306 290 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 4581.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4342.6 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 MP3/cc-pVDZ
ABC
0.18323 0.04048 0.03388

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.788 0.000
H2 -1.020 1.385 0.000
F3 0.975 1.595 0.000
Br4 -0.102 -0.292 1.614
Br5 -0.102 -0.292 -1.614

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.09521.34681.94181.9418
H21.09522.00662.50202.5020
F31.34682.00662.70732.7073
Br41.94182.50202.70733.2274
Br51.94182.50202.70733.2274

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.085 H2 C1 Br4 107.659
H2 C1 Br5 107.659 F3 C1 Br4 109.490
F3 C1 Br5 109.490 Br4 C1 Br5 112.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability