return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-5283.285159
Energy at 298.15K 
HF Energy-5282.637400
Nuclear repulsion energy478.061326
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 MP4=FULL/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' 3162 3051        
2 A' 1318 1272        
3 A' 1106 1068        
4 A' 620 599        
5 A' 356 344        
6 A' 172 166        
7 A" 1193 1151        
8 A" 710 685        
9 A" 296 286        

Unscaled Zero Point Vibrational Energy (zpe) 4466.3 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4310.4 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 MP4=FULL/cc-pVDZ
ABC
0.18069 0.04031 0.03368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.793 0.000
H2 -1.026 1.390 0.000
F3 0.980 1.608 0.000
Br4 -0.103 -0.295 1.617
Br5 -0.103 -0.295 -1.617

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.09981.35571.94851.9485
H21.09982.01802.51112.5111
F31.35572.01802.72192.7219
Br41.94852.51112.72193.2342
Br51.94852.51112.72193.2342

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.100 H2 C1 Br4 107.642
H2 C1 Br5 107.642 F3 C1 Br4 109.617
F3 C1 Br5 109.617 Br4 C1 Br5 112.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability