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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-5184.216482
Energy at 298.15K 
HF Energy-5183.771347
Nuclear repulsion energy349.290088
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 MP4/6-311G**
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 3041        
2 A1 1449 1405        
3 A1 585 567        
4 A1 174 168        
5 A2 1134 1100        
6 B1 3218 3121        
7 B1 824 799        
8 B2 1252 1214        
9 B2 667 647        

Unscaled Zero Point Vibrational Energy (zpe) 6218.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6030.4 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 MP4/6-311G**
ABC
0.88003 0.04012 0.03866

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.933
H2 -0.901 0.000 1.544
H3 0.901 0.000 1.544
Br4 0.000 1.628 -0.124
Br5 0.000 -1.628 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08861.08861.94151.9415
H21.08861.80112.49942.4994
H31.08861.80112.49942.4994
Br41.94152.49942.49943.2570
Br51.94152.49942.49943.2570

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.639 H2 C1 Br4 107.811
H2 C1 Br5 107.811 H3 C1 Br4 107.811
H3 C1 Br5 107.811 Br4 C1 Br5 114.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability