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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4=FULL/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-870.828032
Energy at 298.15K 
HF Energy-870.053928
Nuclear repulsion energy213.019420
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/cc-pVTZ-PP
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 3150 3150        
2 A1 1451 1451        
3 A1 595 595        
4 A1 173 173        
5 A2 1121 1121        
6 B1 3213 3213        
7 B1 819 819        
8 B2 1218 1218        
9 B2 678 678        

Unscaled Zero Point Vibrational Energy (zpe) 6208.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6208.0 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/cc-pVTZ-PP
ABC
0.88332 0.04121 0.03967

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.933
H2 -0.896 0.000 1.535
H3 0.896 0.000 1.535
Br4 0.000 1.607 -0.124
Br5 0.000 -1.607 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07891.07891.92341.9234
H21.07891.79112.47712.4771
H31.07891.79112.47712.4771
Br41.92342.47712.47713.2134
Br51.92342.47712.47713.2134

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.198 H2 C1 Br4 107.855
H2 C1 Br5 107.855 H3 C1 Br4 107.855
H3 C1 Br5 107.855 Br4 C1 Br5 113.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability