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All results from a given calculation for CBr3 (tribromomethyl radical)

using model chemistry: HSEh1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-7759.399971
Energy at 298.15K 
HF Energy-7759.399971
Nuclear repulsion energy784.953924
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 HSEh1PBE/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 316 303 1.25 15.93 0.04 0.08
2 A1 237 227 1.75 0.79 0.75 0.86
3 E 786 755 151.72 0.47 0.75 0.86
3 E 786 755 151.74 0.47 0.75 0.86
4 E 163 156 0.00 3.71 0.75 0.86
4 E 163 156 0.00 3.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1225.3 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1175.8 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 HSEh1PBE/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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