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

using model chemistry: MP3=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 MP3=FULL/TZVP
 hartrees
Energy at 0K-138.836617
Energy at 298.15K-138.837952
HF Energy-138.462505
Nuclear repulsion energy32.260631
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 MP3=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' 3208 2995 13.55      
2 A' 1530 1428 9.66      
3 A' 1222 1141 128.56      
4 A' 706 659 32.30      
5 A" 3363 3140 11.05      
6 A" 1223 1142 9.67      

Unscaled Zero Point Vibrational Energy (zpe) 5625.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5252.5 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 MP3=FULL/TZVP
ABC
8.83120 1.03696 0.93840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.654 0.000
F2 0.030 -0.681 0.000
H3 -0.226 1.100 0.947
H4 -0.226 1.100 -0.947

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33511.07751.0775
F21.33512.03302.0330
H31.07752.03301.8943
H41.07752.03301.8943

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 114.416 F2 C1 H4 114.416
H3 C1 H4 123.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability