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

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-138.826136
Energy at 298.15K-138.827474
HF Energy-138.462376
Nuclear repulsion energy32.143696
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 MP2=FULL/TZVP
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' 3210 3058 14.24      
2 A' 1524 1452 7.95      
3 A' 1194 1137 130.34      
4 A' 722 688 32.52      
5 A" 3372 3213 9.67      
6 A" 1217 1159 8.22      

Unscaled Zero Point Vibrational Energy (zpe) 5619.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5353.6 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 MP2=FULL/TZVP
ABC
8.80997 1.02784 0.93120

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.659 0.000
F2 0.031 -0.684 0.000
H3 -0.231 1.100 0.947
H4 -0.231 1.100 -0.947

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34211.07711.0771
F21.34212.03622.0362
H31.07712.03621.8941
H41.07712.03621.8941

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 114.182 F2 C1 H4 114.182
H3 C1 H4 123.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability