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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP3=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-138.913267
Energy at 298.15K-138.914545
HF Energy-138.459374
Nuclear repulsion energy32.432399
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 MP3=FULL/6-311+G(3df,2p)
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' 3209 3209 12.00      
2 A' 1513 1513 6.58      
3 A' 1235 1235 127.52      
4 A' 597 597 44.23      
5 A" 3367 3367 4.49      
6 A" 1211 1211 8.63      

Unscaled Zero Point Vibrational Energy (zpe) 5566.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5566.1 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 MP3=FULL/6-311+G(3df,2p)
ABC
8.90692 1.04997 0.94747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.649 0.000
F2 0.027 -0.677 0.000
H3 -0.199 1.102 0.949
H4 -0.199 1.102 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32581.07551.0755
F21.32582.02882.0288
H31.07552.02881.8977
H41.07552.02881.8977

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 114.926 F2 C1 H4 114.926
H3 C1 H4 123.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability