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

using model chemistry: QCISD(TQ)=FULL/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)=FULL/6-31+G**
 hartrees
Energy at 0K-138.742428
Energy at 298.15K-138.743754
HF Energy-138.414601
Nuclear repulsion energy31.845485
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)=FULL/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' 3207 3207        
2 A' 1502 1502        
3 A' 1163 1163        
4 A' 712 712        
5 A" 3363 3363        
6 A" 1191 1191        

Unscaled Zero Point Vibrational Energy (zpe) 5569.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5569.2 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 QCISD(TQ)=FULL/6-31+G**
ABC
8.72114 1.00630 0.91288

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.668 0.000
F2 0.031 -0.691 0.000
H3 -0.235 1.104 0.951
H4 -0.235 1.104 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35851.07951.0795
F21.35852.04802.0480
H31.07952.04801.9024
H41.07952.04801.9024

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 113.798 F2 C1 H4 113.798
H3 C1 H4 123.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability