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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-5178.711127
Energy at 298.15K 
HF Energy-5178.521064
Nuclear repulsion energy342.789476
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=FULL/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 3196 3037 4.48      
2 A1 1501 1426 0.14      
3 A1 544 517 4.43      
4 A1 167 159 0.10      
5 A2 1150 1093 0.00      
6 B1 3295 3130 0.04      
7 B1 829 787 7.29      
8 B2 1273 1209 57.77      
9 B2 621 590 67.97      

Unscaled Zero Point Vibrational Energy (zpe) 6287.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5974.1 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=FULL/6-31G
ABC
0.82215 0.03883 0.03735

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.975
H2 -0.905 0.000 1.577
H3 0.905 0.000 1.577
Br4 0.000 1.655 -0.129
Br5 0.000 -1.655 -0.129

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08671.08671.98941.9894
H21.08671.80992.54302.5430
H31.08671.80992.54302.5430
Br41.98942.54302.54303.3107
Br51.98942.54302.54303.3107

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.760 H2 C1 Br4 107.885
H2 C1 Br5 107.885 H3 C1 Br4 107.885
H3 C1 Br5 107.885 Br4 C1 Br5 112.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability