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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-5181.091912
Energy at 298.15K 
HF Energy-5180.957962
Nuclear repulsion energy337.528821
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=FULLultrafine/6-31+G**
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' 3270 3270 1.22 92.42 0.25 0.40
2 A' 629 629 10.55 4.22 0.19 0.32
3 A' 458 458 22.04 13.16 0.07 0.14
4 A' 185 185 0.08 3.10 0.53 0.70
5 A" 1215 1215 62.53 0.89 0.75 0.86
6 A" 762 762 139.23 1.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3259.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3259.7 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=FULLultrafine/6-31+G**
ABC
1.25986 0.04100 0.03975

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.840 0.000
H2 -0.510 1.788 0.000
Br3 0.007 -0.098 1.614
Br4 0.007 -0.098 -1.614

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07981.86611.8661
H21.07982.53482.5348
Br31.86612.53483.2272
Br41.86612.53483.2272

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 116.167 H2 C1 Br4 116.167
Br3 C1 Br4 119.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability