return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-64.999980
Energy at 298.15K 
HF Energy-64.848064
Nuclear repulsion energy41.527167
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 MP2/LANL2DZ
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 3143 3027 15.75      
2 A1 1446 1393 1.07      
3 A1 533 514 2.68      
4 A1 165 159 0.05      
5 A2 1141 1099 0.00      
6 B1 3251 3131 3.15      
7 B1 824 793 9.63      
8 B2 1276 1229 61.28      
9 B2 613 590 58.34      

Unscaled Zero Point Vibrational Energy (zpe) 6195.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5966.9 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 MP2/LANL2DZ
ABC
0.82483 0.03711 0.03576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.971
H2 -0.910 0.000 1.579
H3 0.910 0.000 1.579
Br4 0.000 1.693 -0.128
Br5 0.000 -1.693 -0.128

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09461.09462.01902.0190
H21.09461.82062.57112.5711
H31.09461.82062.57112.5711
Br42.01902.57112.57113.3869
Br52.01902.57112.57113.3869

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.539 H2 C1 Br4 107.599
H2 C1 Br5 107.599 H3 C1 Br4 107.599
H3 C1 Br5 107.599 Br4 C1 Br5 114.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability