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

using model chemistry: QCISD(TQ)/6-31+G**

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(TQ)/6-31+G**
 hartrees
Energy at 0K-138.735155
Energy at 298.15K-138.736481
HF Energy-138.414517
Nuclear repulsion energy31.808823
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(TQ)/6-31+G**
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' 3203 3203        
2 A' 1499 1499        
3 A' 1160 1160        
4 A' 716 716        
5 A" 3360 3360        
6 A" 1188 1188        

Unscaled Zero Point Vibrational Energy (zpe) 5562.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5562.6 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 QCISD(TQ)/6-31+G**
ABC
8.69897 1.00394 0.91085

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.669 0.000
F2 0.032 -0.691 0.000
H3 -0.236 1.104 0.952
H4 -0.236 1.104 -0.952

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36031.08051.0805
F21.36032.04972.0497
H31.08052.04971.9041
H41.08052.04971.9041

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 113.739 F2 C1 H4 113.739
H3 C1 H4 123.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability