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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4=FULL/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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-5184.304762
Energy at 298.15K 
HF Energy-5183.802934
Nuclear repulsion energy349.497254
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 MP4=FULL/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 3123 3046        
2 A1 1416 1381        
3 A1 583 568        
4 A1 173 168        
5 A2 1116 1088        
6 B1 3216 3136        
7 B1 810 790        
8 B2 1209 1179        
9 B2 658 642        

Unscaled Zero Point Vibrational Energy (zpe) 6151.5 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 5998.9 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 MP4=FULL/aug-cc-pVDZ
ABC
0.85842 0.04037 0.03885

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.947
H2 -0.912 0.000 1.556
H3 0.912 0.000 1.556
Br4 0.000 1.623 -0.126
Br5 0.000 -1.623 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09631.09631.94571.9457
H21.09631.82352.50862.5086
H31.09631.82352.50862.5086
Br41.94572.50862.50863.2467
Br51.94572.50862.50863.2467

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.548 H2 C1 Br4 107.822
H2 C1 Br5 107.822 H3 C1 Br4 107.822
H3 C1 Br5 107.822 Br4 C1 Br5 113.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability