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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-5283.801961
Energy at 298.15K 
HF Energy-5282.845945
Nuclear repulsion energy483.173418
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 QCISD(T)/aug-cc-pVTZ
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' 3169 3064        
2 A' 1320 1276        
3 A' 1090 1054        
4 A' 632 611        
5 A' 362 350        
6 A' 173 167        
7 A" 1205 1165        
8 A" 733 708        
9 A" 300 290        

Unscaled Zero Point Vibrational Energy (zpe) 4491.8 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4342.7 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 QCISD(T)/aug-cc-pVTZ
ABC
0.18379 0.04126 0.03444

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.783 0.000
H2 -1.004 1.386 0.000
F3 0.985 1.588 0.000
Br4 -0.103 -0.291 1.598
Br5 -0.103 -0.291 -1.598

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08401.35371.92581.9258
H21.08401.99942.48602.4860
F31.35371.99942.69642.6964
Br41.92582.48602.69643.1965
Br51.92582.48602.69643.1965

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.718 H2 C1 Br4 108.085
H2 C1 Br5 108.085 F3 C1 Br4 109.368
F3 C1 Br5 109.368 Br4 C1 Br5 112.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability