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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-138.784780
Energy at 298.15K-138.786063
HF Energy-138.423959
Nuclear repulsion energy31.653710
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 CCSD(T)=FULL/aug-cc-pVDZ
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' 3141 3051        
2 A' 1453 1411        
3 A' 1136 1104        
4 A' 632 614        
5 A" 3302 3207        
6 A" 1160 1127        

Unscaled Zero Point Vibrational Energy (zpe) 5412.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5256.5 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
8.52245 0.99779 0.90242

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.669 0.000
F2 0.029 -0.694 0.000
H3 -0.221 1.115 0.966
H4 -0.221 1.115 -0.966

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36331.09321.0932
F21.36332.06632.0663
H31.09322.06631.9325
H41.09322.06631.9325

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 114.080 F2 C1 H4 114.080
H3 C1 H4 124.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability