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All results from a given calculation for CHBr2 (dibromomethyl radical)

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 CS 2A'
Energy calculated at MP2/cc-pVTZ-PP
 hartrees
Energy at 0K-870.014669
Energy at 298.15K 
HF Energy-869.424275
Nuclear repulsion energy203.238449
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 A' 3260 3260 1.03 93.86 0.23 0.37
2 A' 658 658 9.10 4.26 0.30 0.46
3 A' 481 481 20.50 7.68 0.04 0.07
4 A' 191 191 0.06 2.83 0.48 0.65
5 A" 1205 1205 61.81 1.07 0.75 0.86
6 A" 815 815 116.84 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3305.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3305.1 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/cc-pVTZ-PP
ABC
1.28114 0.04200 0.04070

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.831 0.000
H2 -0.500 1.782 0.000
Br3 0.007 -0.097 1.594
Br4 0.007 -0.097 -1.594

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07751.84481.8448
H21.07752.51582.5158
Br31.84482.51583.1887
Br41.84482.51583.1887

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.359 H2 C1 Br4 116.359
Br3 C1 Br4 119.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability