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: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-5278.268795
Energy at 298.15K 
HF Energy-5277.638911
Nuclear repulsion energy479.735008
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)=FULL/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' 3189 3189        
2 A' 1342 1342        
3 A' 1128 1128        
4 A' 620 620        
5 A' 352 352        
6 A' 177 177        
7 A" 1216 1216        
8 A" 705 705        
9 A" 295 295        

Unscaled Zero Point Vibrational Energy (zpe) 4512.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4512.4 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 QCISD(T)=FULL/6-31G*
ABC
0.18030 0.04079 0.03402

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.105 0.803 0.000
H2 -1.010 1.410 0.000
F3 0.996 1.597 0.000
Br4 -0.105 -0.294 1.607
Br5 -0.105 -0.294 -1.607

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08941.35721.94621.9462
H21.08942.01442.51112.5111
F31.35722.01442.71542.7154
Br41.94622.51112.71543.2144
Br51.94622.51112.71543.2144

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.360 H2 C1 Br4 108.298
H2 C1 Br5 108.298 F3 C1 Br4 109.268
F3 C1 Br5 109.268 Br4 C1 Br5 111.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability