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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-5184.237358
Energy at 298.15K 
HF Energy-5183.803168
Nuclear repulsion energy351.320003
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-pVDZ
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 3152 3023 1.60      
2 A1 1426 1368 0.07      
3 A1 601 576 3.25      
4 A1 177 170 0.07      
5 A2 1134 1087 0.00      
6 B1 3246 3113 2.55      
7 B1 826 792 3.87      
8 B2 1225 1174 58.29      
9 B2 680 653 76.21      

Unscaled Zero Point Vibrational Energy (zpe) 6233.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5978.2 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-pVDZ
ABC
0.86634 0.04080 0.03927

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.942
H2 -0.910 0.000 1.550
H3 0.910 0.000 1.550
Br4 0.000 1.615 -0.125
Br5 0.000 -1.615 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09451.09451.93531.9353
H21.09451.81922.49842.4984
H31.09451.81922.49842.4984
Br41.93532.49842.49843.2294
Br51.93532.49842.49843.2294

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.418 H2 C1 Br4 107.852
H2 C1 Br5 107.852 H3 C1 Br4 107.852
H3 C1 Br5 107.852 Br4 C1 Br5 113.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability