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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-138.695517
Energy at 298.15K-138.696873
HF Energy-138.405713
Nuclear repulsion energy31.997023
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 MP2/6-31G**
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' 3240 3035 14.84      
2 A' 1551 1452 11.57      
3 A' 1211 1134 101.19      
4 A' 770 721 22.37      
5 A" 3399 3183 20.71      
6 A" 1217 1139 8.11      

Unscaled Zero Point Vibrational Energy (zpe) 5693.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5332.2 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 MP2/6-31G**
ABC
8.82431 1.01532 0.92241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.662 0.000
F2 0.033 -0.687 0.000
H3 -0.245 1.106 0.943
H4 -0.245 1.106 -0.943

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34991.07831.0783
F21.34992.04492.0449
H31.07832.04491.8854
H41.07832.04491.8854

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 114.280 F2 C1 H4 114.280
H3 C1 H4 121.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability