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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CCSD/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 CCSD/6-31G**
 hartrees
Energy at 0K-5278.200870
Energy at 298.15K 
HF Energy-5277.641243
Nuclear repulsion energy480.036740
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 CCSD/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' 3246 3027 2.71      
2 A' 1362 1270 23.64      
3 A' 1149 1072 158.05      
4 A' 629 587 22.17      
5 A' 357 333 0.45      
6 A' 179 167 0.02      
7 A" 1236 1153 94.95      
8 A" 722 673 162.50      
9 A" 299 279 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 4589.7 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 4280.3 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 CCSD/6-31G**
ABC
0.18123 0.04075 0.03401

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.798 0.000
H2 -1.007 1.395 0.000
F3 0.990 1.597 0.000
Br4 -0.104 -0.294 1.608
Br5 -0.104 -0.294 -1.608

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08301.35441.94371.9437
H21.08302.00732.50112.5011
F31.35442.00732.71242.7124
Br41.94372.50112.71243.2160
Br51.94372.50112.71243.2160

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.392 H2 C1 Br4 108.047
H2 C1 Br5 108.047 F3 C1 Br4 109.350
F3 C1 Br5 109.350 Br4 C1 Br5 111.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability