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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-5179.636310
Energy at 298.15K-5179.644417
HF Energy-5179.163764
Nuclear repulsion energy356.977132
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 MP2/6-31G(2df,p)
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 3178 3001 0.74      
2 A1 1473 1391 0.00      
3 A1 625 590 3.11      
4 A1 184 173 0.10      
5 A2 1154 1090 0.00      
6 B1 3261 3080 2.32      
7 B1 843 796 3.73      
8 B2 1249 1180 48.94      
9 B2 722 682 59.02      

Unscaled Zero Point Vibrational Energy (zpe) 6343.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5991.4 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 MP2/6-31G(2df,p)
ABC
0.88260 0.04223 0.04062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.933
H2 -0.896 0.000 1.549
H3 0.896 0.000 1.549
Br4 0.000 1.575 -0.124
Br5 0.000 -1.575 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08681.08681.89731.8973
H21.08681.79132.46642.4664
H31.08681.79132.46642.4664
Br41.89732.46642.46643.1504
Br51.89732.46642.46643.1504

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 110.992 H2 C1 Br4 108.407
H2 C1 Br5 108.407 H3 C1 Br4 108.407
H3 C1 Br5 108.407 Br4 C1 Br5 112.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability