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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-5184.614307
Energy at 298.15K 
HF Energy-5183.964152
Nuclear repulsion energy354.909894
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-pVTZ
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 3162 3013 0.98 95.43 0.04 0.08
2 A1 1462 1394 0.00 8.89 0.52 0.68
3 A1 613 584 2.93 16.21 0.05 0.10
4 A1 177 169 0.07 2.82 0.33 0.49
5 A2 1143 1089 0.00 0.92 0.75 0.86
6 B1 3247 3094 3.47 41.73 0.75 0.86
7 B1 840 800 3.60 0.28 0.75 0.86
8 B2 1241 1183 56.67 0.27 0.75 0.86
9 B2 700 667 70.93 4.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6292.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5996.3 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/aug-cc-pVTZ
ABC
0.88581 0.04162 0.04006

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.931
H2 -0.897 0.000 1.536
H3 0.897 0.000 1.536
Br4 0.000 1.599 -0.124
Br5 0.000 -1.599 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08171.08171.91531.9153
H21.08171.79362.47272.4727
H31.08171.79362.47272.4727
Br41.91532.47272.47273.1974
Br51.91532.47272.47273.1974

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.001 H2 C1 Br4 107.934
H2 C1 Br5 107.934 H3 C1 Br4 107.934
H3 C1 Br5 107.934 Br4 C1 Br5 113.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability