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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-870.680059
Energy at 298.15K 
HF Energy-870.053805
Nuclear repulsion energy213.909230
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/cc-pVTZ-PP
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 3161 3161 1.87 90.28 0.06 0.11
2 A1 1452 1452 0.06 8.99 0.67 0.80
3 A1 612 612 3.14 12.71 0.07 0.13
4 A1 176 176 0.07 3.47 0.42 0.59
5 A2 1131 1131 0.00 3.18 0.75 0.86
6 B1 3249 3249 1.68 44.90 0.75 0.86
7 B1 832 832 4.14 1.21 0.75 0.86
8 B2 1229 1229 60.55 0.06 0.75 0.86
9 B2 700 700 71.50 4.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6270.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6270.5 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/cc-pVTZ-PP
ABC
0.88716 0.04161 0.04006

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.930
H2 -0.896 0.000 1.536
H3 0.896 0.000 1.536
Br4 0.000 1.599 -0.124
Br5 0.000 -1.599 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08151.08151.91481.9148
H21.08151.79202.47232.4723
H31.08151.79202.47232.4723
Br41.91482.47232.47233.1977
Br51.91482.47232.47233.1977

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.885 H2 C1 Br4 107.948
H2 C1 Br5 107.948 H3 C1 Br4 107.948
H3 C1 Br5 107.948 Br4 C1 Br5 113.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability