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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: QCISD/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/6-31G*
 hartrees
Energy at 0K-5278.194771
Energy at 298.15K 
HF Energy-5277.639017
Nuclear repulsion energy479.576611
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/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' 3212 3059 2.28      
2 A' 1355 1290 22.06      
3 A' 1141 1087 159.09      
4 A' 627 597 23.19      
5 A' 356 339 0.46      
6 A' 179 170 0.02      
7 A" 1229 1170 91.36      
8 A" 716 682 166.26      
9 A" 298 283 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 4556.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4338.6 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 QCISD/6-31G*
ABC
0.18081 0.04069 0.03397

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.801 0.000
H2 -1.008 1.407 0.000
F3 0.994 1.596 0.000
Br4 -0.104 -0.294 1.609
Br5 -0.104 -0.294 -1.609

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08781.35621.94621.9462
H21.08782.01122.50942.5094
F31.35622.01122.71432.7143
Br41.94622.50942.71433.2182
Br51.94622.50942.71433.2182

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.275 H2 C1 Br4 108.252
H2 C1 Br5 108.252 F3 C1 Br4 109.254
F3 C1 Br5 109.254 Br4 C1 Br5 111.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability