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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-5278.113766
Energy at 298.15K 
HF Energy-5277.639986
Nuclear repulsion energy483.106790
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/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' 3309 3056 1.58      
2 A' 1401 1294 24.26      
3 A' 1187 1097 168.26      
4 A' 650 601 24.09      
5 A' 370 342 0.46      
6 A' 185 171 0.02      
7 A" 1275 1178 99.43      
8 A" 754 697 173.67      
9 A" 310 287 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 4721.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4361.1 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/6-31G*
ABC
0.18423 0.04122 0.03444

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.791 0.000
H2 -1.000 1.393 0.000
F3 0.985 1.582 0.000
Br4 -0.103 -0.291 1.599
Br5 -0.103 -0.291 -1.599

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08021.34551.93051.9305
H21.08021.99392.48942.4894
F31.34551.99392.69252.6925
Br41.93052.48942.69253.1978
Br51.93052.48942.69253.1978

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.088 H2 C1 Br4 108.211
H2 C1 Br5 108.211 F3 C1 Br4 109.241
F3 C1 Br5 109.241 Br4 C1 Br5 111.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability