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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-5184.303224
Energy at 298.15K 
HF Energy-5183.802977
Nuclear repulsion energy349.642817
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(T)=FULL/aug-cc-pVDZ
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 3128 3038        
2 A1 1419 1378        
3 A1 584 567        
4 A1 173 168        
5 A2 1117 1085        
6 B1 3218 3125        
7 B1 810 787        
8 B2 1211 1176        
9 B2 658 639        

Unscaled Zero Point Vibrational Energy (zpe) 6159.1 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5981.7 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(T)=FULL/aug-cc-pVDZ
ABC
0.85877 0.04040 0.03888

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.947
H2 -0.911 0.000 1.556
H3 0.911 0.000 1.556
Br4 0.000 1.623 -0.126
Br5 0.000 -1.623 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09561.09561.94501.9450
H21.09561.82162.50792.5079
H31.09561.82162.50792.5079
Br41.94502.50792.50793.2455
Br51.94502.50792.50793.2455

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.473 H2 C1 Br4 107.842
H2 C1 Br5 107.842 H3 C1 Br4 107.842
H3 C1 Br5 107.842 Br4 C1 Br5 113.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability