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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-5283.247020
Energy at 298.15K 
HF Energy-5282.637863
Nuclear repulsion energy479.306071
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/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' 3190 3022 4.07      
2 A' 1339 1268 22.51      
3 A' 1138 1078 183.84      
4 A' 632 598 21.67      
5 A' 363 344 0.44      
6 A' 174 165 0.01      
7 A" 1212 1148 92.49      
8 A" 730 692 167.81      
9 A" 303 287 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 4540.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4301.2 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/cc-pVDZ
ABC
0.18238 0.04045 0.03383

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.788 0.000
H2 -1.022 1.388 0.000
F3 0.978 1.599 0.000
Br4 -0.102 -0.293 1.614
Br5 -0.102 -0.293 -1.614

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.09741.35111.94301.9430
H21.09742.01102.50512.5051
F31.35112.01102.71202.7120
Br41.94302.50512.71203.2285
Br51.94302.50512.71203.2285

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.003 H2 C1 Br4 107.694
H2 C1 Br5 107.694 F3 C1 Br4 109.520
F3 C1 Br5 109.520 Br4 C1 Br5 112.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability