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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-5184.803942
Energy at 298.15K 
HF Energy-5183.870956
Nuclear repulsion energy352.666340
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/Def2TZVPP
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 3136 3136        
2 A1 1446 1446        
3 A1 598 598        
4 A1 173 173        
5 A2 1130 1130        
6 B1 3222 3222        
7 B1 820 820        
8 B2 1229 1229        
9 B2 685 685        

Unscaled Zero Point Vibrational Energy (zpe) 6219.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6219.2 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 MP4=FULL/Def2TZVPP
ABC
0.88145 0.04103 0.03950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.934
H2 -0.895 0.000 1.539
H3 0.895 0.000 1.539
Br4 0.000 1.610 -0.124
Br5 0.000 -1.610 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08041.08041.92681.9268
H21.08041.79092.48182.4818
H31.08041.79092.48182.4818
Br41.92682.48182.48183.2206
Br51.92682.48182.48183.2206

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.954 H2 C1 Br4 107.895
H2 C1 Br5 107.895 H3 C1 Br4 107.895
H3 C1 Br5 107.895 Br4 C1 Br5 113.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability