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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-5184.208967
Energy at 298.15K 
HF Energy-5183.804516
Nuclear repulsion energy352.089000
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/daug-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 3218 3218 1.90      
2 A1 1475 1475 0.06      
3 A1 614 614 4.05      
4 A1 181 181 0.09      
5 A2 1173 1173 0.00      
6 B1 3308 3308 1.86      
7 B1 848 848 3.10      
8 B2 1265 1265 69.29      
9 B2 706 706 75.16      

Unscaled Zero Point Vibrational Energy (zpe) 6394.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6394.1 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/daug-cc-pVDZ
ABC
0.87811 0.04091 0.03938

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.935
H2 -0.902 0.000 1.544
H3 0.902 0.000 1.544
Br4 0.000 1.613 -0.124
Br5 0.000 -1.613 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08811.08811.92921.9292
H21.08811.80352.48902.4890
H31.08811.80352.48902.4890
Br41.92922.48902.48903.2253
Br51.92922.48902.48903.2253

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.944 H2 C1 Br4 107.887
H2 C1 Br5 107.887 H3 C1 Br4 107.887
H3 C1 Br5 107.887 Br4 C1 Br5 113.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability