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

using model chemistry: QCISD(TQ)=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 QCISD(TQ)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-138.784605
Energy at 298.15K-138.785888
HF Energy-138.423982
Nuclear repulsion energy31.665490
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 QCISD(TQ)=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' 3142 3142        
2 A' 1454 1454        
3 A' 1139 1139        
4 A' 630 630        
5 A" 3302 3302        
6 A" 1160 1160        

Unscaled Zero Point Vibrational Energy (zpe) 5413.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5413.2 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 QCISD(TQ)=FULL/aug-cc-pVDZ
ABC
8.52751 0.99864 0.90308

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=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 -0.220 1.115 0.966
H4 -0.220 1.115 -0.966

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36251.09311.0931
F21.36252.06612.0661
H31.09312.06611.9323
H41.09312.06611.9323

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 114.119 F2 C1 H4 114.119
H3 C1 H4 124.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability