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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-5184.457414
Energy at 298.15K-5184.465475
HF Energy-5183.859657
Nuclear repulsion energy351.133232
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/TZVP
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 3190 3023 2.88      
2 A1 1464 1388 0.61      
3 A1 597 566 4.50      
4 A1 175 165 0.09      
5 A2 1138 1079 0.00      
6 B1 3284 3113 1.14      
7 B1 836 792 4.31      
8 B2 1266 1200 88.09      
9 B2 681 645 79.58      

Unscaled Zero Point Vibrational Energy (zpe) 6314.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5985.6 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/TZVP
ABC
0.88792 0.04055 0.03908

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.930
H2 -0.898 0.000 1.533
H3 0.898 0.000 1.533
Br4 0.000 1.620 -0.124
Br5 0.000 -1.620 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08151.08151.93211.9321
H21.08151.79542.48462.4846
H31.08151.79542.48462.4846
Br41.93212.48462.48463.2393
Br51.93212.48462.48463.2393

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.211 H2 C1 Br4 107.701
H2 C1 Br5 107.701 H3 C1 Br4 107.701
H3 C1 Br5 107.701 Br4 C1 Br5 113.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability