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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-139.041673
Energy at 298.15K-139.042925
HF Energy-138.905674
Nuclear repulsion energy32.220233
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/cc-pVTZ
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' 3168 3028 12.47      
2 A' 1493 1427 4.76      
3 A' 1197 1144 111.51      
4 A' 563 538 44.74      
5 A" 3323 3176 9.60      
6 A" 1188 1135 7.55      

Unscaled Zero Point Vibrational Energy (zpe) 5465.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5223.9 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/cc-pVTZ
ABC
8.88704 1.03377 0.93353

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.655 0.000
F2 0.026 -0.683 0.000
H3 -0.193 1.108 0.951
H4 -0.193 1.108 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33721.07601.0760
F21.33722.03912.0391
H31.07602.03911.9025
H41.07602.03911.9025

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 114.907 F2 C1 H4 114.907
H3 C1 H4 124.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability