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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-5184.250400
Energy at 298.15K 
HF Energy-5183.787081
Nuclear repulsion energy354.092753
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/6-311+G(3df,2p)
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 3234 2988 1.19      
2 A1 1517 1402 0.01      
3 A1 623 576 3.68      
4 A1 183 169 0.09      
5 A2 1188 1098 0.00      
6 B1 3317 3065 2.79      
7 B1 861 795 3.45      
8 B2 1294 1196 65.74      
9 B2 723 668 69.75      

Unscaled Zero Point Vibrational Energy (zpe) 6469.4 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5977.8 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/6-311+G(3df,2p)
ABC
0.89445 0.04131 0.03979

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.926
H2 -0.889 0.000 1.531
H3 0.889 0.000 1.531
Br4 0.000 1.605 -0.123
Br5 0.000 -1.605 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07561.07561.91731.9173
H21.07561.77832.47042.4704
H31.07561.77832.47042.4704
Br41.91732.47042.47043.2094
Br51.91732.47042.47043.2094

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.513 H2 C1 Br4 107.936
H2 C1 Br5 107.936 H3 C1 Br4 107.936
H3 C1 Br5 107.936 Br4 C1 Br5 113.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability