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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4/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/aug-cc-pVDZ
 hartrees
Energy at 0K-5184.282297
Energy at 298.15K 
HF Energy-5183.802835
Nuclear repulsion energy349.078488
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 3085        
2 A1 1481 1447        
3 A1 580 566        
4 A1 177 173        
5 A2 1138 1112        
6 B1 3252 3177        
7 B1 822 803        
8 B2 1246 1217        
9 B2 648 633        

Unscaled Zero Point Vibrational Energy (zpe) 6251.2 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 6106.8 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/aug-cc-pVDZ
ABC
0.85743 0.04025 0.03875

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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 1.557
H3 0.912 0.000 1.557
Br4 0.000 1.626 -0.126
Br5 0.000 -1.626 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09721.09721.94781.9478
H21.09721.82442.51122.5112
H31.09721.82442.51122.5112
Br41.94782.51122.51123.2512
Br51.94782.51122.51123.2512

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.480 H2 C1 Br4 107.826
H2 C1 Br5 107.826 H3 C1 Br4 107.826
H3 C1 Br5 107.826 Br4 C1 Br5 113.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability