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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-5184.964479
Energy at 298.15K 
HF Energy-5183.768268
Nuclear repulsion energy351.746745
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 MP2=FULL/6-311G*
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 3174 3006 3.54      
2 A1 1483 1405 0.01      
3 A1 605 573 3.70      
4 A1 179 169 0.07      
5 A2 1172 1110 0.00      
6 B1 3262 3089 0.46      
7 B1 850 805 7.75      
8 B2 1286 1218 70.30      
9 B2 690 653 78.81      

Unscaled Zero Point Vibrational Energy (zpe) 6350.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6014.3 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 MP2=FULL/6-311G*
ABC
0.88711 0.04073 0.03924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.929
H2 -0.897 0.000 1.539
H3 0.897 0.000 1.539
Br4 0.000 1.616 -0.124
Br5 0.000 -1.616 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08481.08481.92861.9286
H21.08481.79372.48622.4862
H31.08481.79372.48622.4862
Br41.92862.48622.48623.2322
Br51.92862.48622.48623.2322

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.536 H2 C1 Br4 107.879
H2 C1 Br5 107.879 H3 C1 Br4 107.879
H3 C1 Br5 107.879 Br4 C1 Br5 113.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability