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: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-5283.261388
Energy at 298.15K 
HF Energy-5282.638089
Nuclear repulsion energy480.658998
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/6-311G**
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' 3207 3207 4.10      
2 A' 1371 1371 24.63      
3 A' 1138 1138 181.38      
4 A' 637 637 21.34      
5 A' 367 367 0.43      
6 A' 175 175 0.00      
7 A" 1242 1242 104.09      
8 A" 741 741 170.94      
9 A" 308 308 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 4592.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4592.6 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 CCSD/6-311G**
ABC
0.18456 0.04057 0.03397

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.781 0.000
H2 -1.008 1.381 0.000
F3 0.975 1.589 0.000
Br4 -0.102 -0.291 1.612
Br5 -0.102 -0.291 -1.612

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08591.34681.93621.9362
H21.08591.99392.49282.4928
F31.34681.99392.70102.7010
Br41.93622.49282.70103.2242
Br51.93622.49282.70103.2242

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.628 H2 C1 Br4 107.810
H2 C1 Br5 107.810 F3 C1 Br4 109.402
F3 C1 Br5 109.402 Br4 C1 Br5 112.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability