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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/aug-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/aug-cc-pVQZ
 hartrees
Energy at 0K-5184.773910
Energy at 298.15K 
HF Energy-5183.971833
Nuclear repulsion energy356.292990
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/aug-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 3163 3004 0.85 96.37 0.04 0.08
2 A1 1455 1382 0.01 8.79 0.52 0.69
3 A1 616 585 3.03 16.11 0.05 0.10
4 A1 179 170 0.08 2.68 0.33 0.49
5 A2 1139 1082 0.00 0.92 0.75 0.86
6 B1 3251 3088 3.71 41.48 0.75 0.86
7 B1 831 790 3.64 0.27 0.75 0.86
8 B2 1230 1168 55.42 0.24 0.75 0.86
9 B2 710 674 71.35 3.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6286.9 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5970.7 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/aug-cc-pVQZ
ABC
0.89239 0.04195 0.04038

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.927
H2 -0.895 0.000 1.533
H3 0.895 0.000 1.533
Br4 0.000 1.592 -0.123
Br5 0.000 -1.592 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08051.08051.90741.9074
H21.08051.78932.46532.4653
H31.08051.78932.46532.4653
Br41.90742.46532.46533.1848
Br51.90742.46532.46533.1848

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.791 H2 C1 Br4 107.978
H2 C1 Br5 107.978 H3 C1 Br4 107.978
H3 C1 Br5 107.978 Br4 C1 Br5 113.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability