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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-5179.212710
Energy at 298.15K 
HF Energy-5178.802837
Nuclear repulsion energy349.361242
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)/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 A1 3197 3032        
2 A1 1486 1410        
3 A1 581 552        
4 A1 177 168        
5 A2 1143 1084        
6 B1 3293 3123        
7 B1 821 779        
8 B2 1248 1184        
9 B2 648 614        

Unscaled Zero Point Vibrational Energy (zpe) 6297.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5972.7 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)/6-31G**
ABC
0.85399 0.04035 0.03882

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.953
H2 -0.901 0.000 1.554
H3 0.901 0.000 1.554
Br4 0.000 1.624 -0.126
Br5 0.000 -1.624 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08301.08301.94961.9496
H21.08301.80212.50402.5040
H31.08301.80212.50402.5040
Br41.94962.50402.50403.2476
Br51.94962.50402.50403.2476

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.612 H2 C1 Br4 107.879
H2 C1 Br5 107.879 H3 C1 Br4 107.879
H3 C1 Br5 107.879 Br4 C1 Br5 112.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability