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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-138.900090
Energy at 298.15K-138.901365
HF Energy-138.463900
Nuclear repulsion energy32.080038
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(T)/aug-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' 3143 3039        
2 A' 1473 1424        
3 A' 1179 1140        
4 A' 606 585        
5 A" 3297 3187        
6 A" 1176 1137        

Unscaled Zero Point Vibrational Energy (zpe) 5436.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5256.0 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(T)/aug-cc-pVTZ
ABC
8.76877 1.02515 0.92638

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.659 0.000
F2 0.028 -0.685 0.000
H3 -0.207 1.107 0.955
H4 -0.207 1.107 -0.955

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34371.08051.0805
F21.34372.04382.0438
H31.08052.04381.9098
H41.08052.04381.9098

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 114.496 F2 C1 H4 114.496
H3 C1 H4 124.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability