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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-138.904242
Energy at 298.15K-138.905538
HF Energy-138.472905
Nuclear repulsion energy32.263589
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/cc-pVQZ
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' 3206 3040 12.49      
2 A' 1504 1426 5.01      
3 A' 1201 1139 121.13      
4 A' 637 604 39.26      
5 A" 3369 3195 4.86      
6 A" 1200 1138 7.41      

Unscaled Zero Point Vibrational Energy (zpe) 5558.5 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5271.7 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/cc-pVQZ
ABC
8.87955 1.03650 0.93721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.655 0.000
F2 0.028 -0.681 0.000
H3 -0.211 1.101 0.948
H4 -0.211 1.101 -0.948

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33591.07471.0747
F21.33592.03312.0331
H31.07472.03311.8956
H41.07472.03311.8956

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 114.563 F2 C1 H4 114.563
H3 C1 H4 123.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability