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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G**
 hartrees
Energy at 0K-5184.150006
Energy at 298.15K 
HF Energy-5183.771740
Nuclear repulsion energy352.035900
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3232 3232 4.68      
2 A1 1501 1501 0.32      
3 A1 614 614 4.15      
4 A1 182 182 0.08      
5 A2 1184 1184 0.00      
6 B1 3314 3314 0.10      
7 B1 855 855 5.53      
8 B2 1303 1303 85.16      
9 B2 711 711 73.63      

Unscaled Zero Point Vibrational Energy (zpe) 6447.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.8 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/6-311G**
ABC
0.89374 0.04076 0.03927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.925
H2 -0.893 0.000 1.534
H3 0.893 0.000 1.534
Br4 0.000 1.616 -0.123
Br5 0.000 -1.616 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08031.08031.92621.9262
H21.08031.78512.48062.4806
H31.08031.78512.48062.4806
Br41.92622.48062.48063.2314
Br51.92622.48062.48063.2314

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.429 H2 C1 Br4 107.860
H2 C1 Br5 107.860 H3 C1 Br4 107.860
H3 C1 Br5 107.860 Br4 C1 Br5 114.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability