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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-5184.202509
Energy at 298.15K 
HF Energy-5183.771533
Nuclear repulsion energy350.308992
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3162 3162 5.46      
2 A1 1466 1466 0.48      
3 A1 596 596 3.52      
4 A1 177 177 0.07      
5 A2 1151 1151 0.00      
6 B1 3241 3241 0.00      
7 B1 834 834 5.43      
8 B2 1269 1269 81.40      
9 B2 683 683 71.36      

Unscaled Zero Point Vibrational Energy (zpe) 6289.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6289.8 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 CCSD/6-311G**
ABC
0.88440 0.04036 0.03889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.930
H2 -0.898 0.000 1.542
H3 0.898 0.000 1.542
Br4 0.000 1.624 -0.124
Br5 0.000 -1.624 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08611.08611.93581.9358
H21.08611.79512.49332.4933
H31.08611.79512.49332.4933
Br41.93582.49332.49333.2471
Br51.93582.49332.49333.2471

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.453 H2 C1 Br4 107.859
H2 C1 Br5 107.859 H3 C1 Br4 107.859
H3 C1 Br5 107.859 Br4 C1 Br5 114.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability