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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-5283.221018
Energy at 298.15K 
HF Energy-5282.660162
Nuclear repulsion energy483.699485
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 CID/daug-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' 3281 3281 0.01      
2 A' 1369 1369 14.00      
3 A' 1137 1137 171.38      
4 A' 659 659 19.76      
5 A' 379 379 0.36      
6 A' 183 183 0.00      
7 A" 1262 1262 83.84      
8 A" 776 776 164.04      
9 A" 316 316 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 4681.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4681.4 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 CID/daug-cc-pVDZ
ABC
0.18574 0.04121 0.03448

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.777 0.000
H2 -1.002 1.390 0.000
F3 0.987 1.575 0.000
Br4 -0.104 -0.289 1.599
Br5 -0.104 -0.289 -1.599

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08701.35201.92201.9220
H21.08701.99792.48632.4863
F31.35201.99792.68772.6877
Br41.92202.48632.68773.1983
Br51.92202.48632.68773.1983

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.521 H2 C1 Br4 108.210
H2 C1 Br5 108.210 F3 C1 Br4 109.119
F3 C1 Br5 109.119 Br4 C1 Br5 112.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability