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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-138.874853
Energy at 298.15K-138.876139
HF Energy-138.461276
Nuclear repulsion energy32.251103
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/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' 3166 2980 12.02      
2 A' 1505 1417 6.70      
3 A' 1220 1148 111.10      
4 A' 612 576 38.56      
5 A" 3318 3123 9.47      
6 A" 1197 1127 8.39      

Unscaled Zero Point Vibrational Energy (zpe) 5509.0 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5185.1 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 CCSD/cc-pVTZ
ABC
8.85199 1.03673 0.93660

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.653 0.000
F2 0.027 -0.681 0.000
H3 -0.205 1.106 0.951
H4 -0.205 1.106 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33461.07841.0784
F21.33462.03802.0380
H31.07842.03801.9012
H41.07842.03801.9012

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 114.839 F2 C1 H4 114.839
H3 C1 H4 123.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability