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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-5186.866363
Energy at 298.15K 
HF Energy-5186.500131
Nuclear repulsion energy349.117211
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 B2PLYP=FULL/6-311G*
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 3164 3164 4.50 86.72 0.09 0.16
2 A1 1472 1472 0.09 13.19 0.67 0.80
3 A1 583 583 4.06 14.64 0.10 0.18
4 A1 173 173 0.06 5.70 0.48 0.65
5 A2 1151 1151 0.00 7.52 0.75 0.86
6 B1 3251 3251 0.14 53.27 0.75 0.86
7 B1 835 835 7.73 2.48 0.75 0.86
8 B2 1263 1263 81.29 1.04 0.75 0.86
9 B2 647 647 102.59 6.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6269.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6269.2 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 B2PLYP=FULL/6-311G*
ABC
0.88336 0.04004 0.03859

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.932
H2 -0.896 0.000 1.539
H3 0.896 0.000 1.539
Br4 0.000 1.630 -0.124
Br5 0.000 -1.630 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08221.08221.94241.9424
H21.08221.79302.49492.4949
H31.08221.79302.49492.4949
Br41.94242.49492.49493.2602
Br51.94242.49492.49493.2602

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.871 H2 C1 Br4 107.733
H2 C1 Br5 107.733 H3 C1 Br4 107.733
H3 C1 Br5 107.733 Br4 C1 Br5 114.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability