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All results from a given calculation for CH3 (Methyl radical)

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 D3H 2A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-39.793225
Energy at 298.15K-39.794370
HF Energy-39.749210
Nuclear repulsion energy9.680847
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' 3141 3141 0.00 118.99 0.14 0.25
2 A2" 460 460 96.21 0.00 0.75 0.86
3 E' 3324 3324 8.35 34.07 0.75 0.86
3 E' 3324 3324 8.35 34.07 0.75 0.86
4 E' 1436 1436 3.79 2.10 0.75 0.86
4 E' 1436 1436 3.79 2.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6560.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6560.8 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 B2PLYP=FULL/6-311G*
ABC
9.58518 9.58518 4.79259

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.079 0.000
H3 0.934 -0.539 0.000
H4 -0.934 -0.539 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07861.07861.0786
H21.07861.86821.8682
H31.07861.86821.8682
H41.07861.86821.8682

picture of Methyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 120.000 H2 C1 H4 120.000
H3 C1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability