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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-5184.759704
Energy at 298.15K 
HF Energy-5183.971703
Nuclear repulsion energy355.744973
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/cc-pVQZ
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 3165 3001 1.05 90.89 0.05 0.09
2 A1 1457 1381 0.00 8.71 0.62 0.76
3 A1 617 585 3.30 13.85 0.06 0.12
4 A1 178 169 0.08 3.07 0.38 0.55
5 A2 1147 1088 0.00 1.52 0.75 0.86
6 B1 3253 3085 3.08 42.29 0.75 0.86
7 B1 842 798 3.70 0.55 0.75 0.86
8 B2 1246 1182 56.32 0.04 0.75 0.86
9 B2 707 670 72.40 4.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6305.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5980.1 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 MP2/cc-pVQZ
ABC
0.89034 0.04181 0.04025

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.928
H2 -0.895 0.000 1.534
H3 0.895 0.000 1.534
Br4 0.000 1.595 -0.123
Br5 0.000 -1.595 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08041.08041.91041.9104
H21.08041.78942.46792.4679
H31.08041.78942.46792.4679
Br41.91042.46792.46793.1900
Br51.91042.46792.46793.1900

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.813 H2 C1 Br4 107.970
H2 C1 Br5 107.970 H3 C1 Br4 107.970
H3 C1 Br5 107.970 Br4 C1 Br5 113.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability