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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-5179.196637
Energy at 298.15K 
HF Energy-5178.798836
Nuclear repulsion energy348.970955
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 MP4/6-31G*
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 3158 3016        
2 A1 1481 1414        
3 A1 580 554        
4 A1 177 169        
5 A2 1138 1087        
6 B1 3252 3105        
7 B1 822 785        
8 B2 1246 1189        
9 B2 648 619        

Unscaled Zero Point Vibrational Energy (zpe) 6251.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5968.6 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 MP4/6-31G*
ABC
0.84883 0.04029 0.03876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.955
H2 -0.906 0.000 1.559
H3 0.906 0.000 1.559
Br4 0.000 1.625 -0.126
Br5 0.000 -1.625 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08891.08891.95201.9520
H21.08891.81162.51062.5106
H31.08891.81162.51062.5106
Br41.95202.51062.51063.2499
Br51.95202.51062.51063.2499

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.581 H2 C1 Br4 107.909
H2 C1 Br5 107.909 H3 C1 Br4 107.909
H3 C1 Br5 107.909 Br4 C1 Br5 112.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability