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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-5184.242541
Energy at 298.15K 
HF Energy-5183.804310
Nuclear repulsion energy351.207059
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/daug-cc-pVDZ
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 3150 3150 1.59 98.23 0.04 0.08
2 A1 1430 1430 0.08 9.15 0.52 0.69
3 A1 600 600 3.20 17.21 0.06 0.11
4 A1 177 177 0.07 3.20 0.33 0.49
5 A2 1137 1137 0.00 1.10 0.75 0.86
6 B1 3244 3244 2.29 43.77 0.75 0.86
7 B1 827 827 3.54 0.41 0.75 0.86
8 B2 1220 1220 59.73 0.17 0.75 0.86
9 B2 680 680 76.59 4.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6232.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6232.5 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/daug-cc-pVDZ
ABC
0.86909 0.04074 0.03922

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.940
H2 -0.909 0.000 1.550
H3 0.909 0.000 1.550
Br4 0.000 1.616 -0.125
Br5 0.000 -1.616 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09421.09421.93501.9350
H21.09421.81712.49802.4980
H31.09421.81712.49802.4980
Br41.93502.49802.49803.2316
Br51.93502.49802.49803.2316

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.262 H2 C1 Br4 107.855
H2 C1 Br5 107.855 H3 C1 Br4 107.855
H3 C1 Br5 107.855 Br4 C1 Br5 113.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability