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

using model chemistry: B2PLYP=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-138.877872
Energy at 298.15K-138.879070
HF Energy-138.811223
Nuclear repulsion energy31.227531
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/6-31G
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' 3208 3208 5.73      
2 A' 1508 1508 5.09      
3 A' 1114 1114 74.66      
4 A' 510 510 55.18      
5 A" 3381 3381 16.52      
6 A" 1151 1151 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 5435.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5435.8 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/6-31G
ABC
8.80479 0.95864 0.87004

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.684 0.000
F2 0.024 -0.709 0.000
H3 -0.177 1.138 0.959
H4 -0.177 1.138 -0.959

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.39311.07941.0794
F21.39312.09052.0905
H31.07942.09051.9174
H41.07942.09051.9174

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 114.855 F2 C1 H4 114.855
H3 C1 H4 125.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability