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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-5183.929409
Energy at 298.15K 
HF Energy-5183.229823
Nuclear repulsion energy336.554287
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 MP3=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3302 3083 0.65      
A' 634 592 9.51      
A' 470 439 19.94      
A' 189 176 0.08      
A" 1239 1157 71.68      
A" 791 738 107.12      

Unscaled Zero Point Vibrational Energy (zpe) 3311.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3092.4 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 MP3=FULL/TZVP
ABC
1.27865 0.04065 0.03943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.832 0.000
H2 -0.488 1.787 0.000
Br3 0.006 -0.097 1.621
Br4 0.006 -0.097 -1.621

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07551.86801.8680
H21.07552.53402.5340
Br31.86802.53403.2412
Br41.86802.53403.2412

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.211 H2 C1 Br4 116.211
Br3 C1 Br4 120.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability