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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-5278.252672
Energy at 298.15K 
HF Energy-5277.641656
Nuclear repulsion energy481.477307
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=FULL/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' 3281 3281 1.95      
2 A' 1373 1373 23.90      
3 A' 1167 1167 158.88      
4 A' 634 634 22.30      
5 A' 360 360 0.45      
6 A' 181 181 0.02      
7 A" 1246 1246 93.14      
8 A" 730 730 161.87      
9 A" 303 303 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 4637.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4637.0 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 MP3=FULL/6-31G**
ABC
0.18244 0.04099 0.03422

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.796 0.000
H2 -1.004 1.392 0.000
F3 0.986 1.592 0.000
Br4 -0.104 -0.293 1.603
Br5 -0.104 -0.293 -1.603

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08001.34951.93811.9381
H21.08002.00102.49392.4939
F31.34952.00102.70362.7036
Br41.93812.49392.70363.2068
Br51.93812.49392.70363.2068

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.411 H2 C1 Br4 108.048
H2 C1 Br5 108.048 F3 C1 Br4 109.339
F3 C1 Br5 109.339 Br4 C1 Br5 111.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability