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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-138.794894
Energy at 298.15K-138.796214
HF Energy-138.413422
Nuclear repulsion energy32.242199
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/6-31G(2df,p)
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' 3177 3010 10.76      
2 A' 1510 1431 7.11      
3 A' 1226 1162 91.22      
4 A' 681 645 30.79      
5 A" 3325 3150 13.25      
6 A" 1207 1143 8.37      

Unscaled Zero Point Vibrational Energy (zpe) 5562.5 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5270.0 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/6-31G(2df,p)
ABC
8.79030 1.03682 0.93791

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.653 0.000
F2 0.030 -0.681 0.000
H3 -0.227 1.105 0.949
H4 -0.227 1.105 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33391.08221.0822
F21.33392.03842.0384
H31.08222.03841.8984
H41.08222.03841.8984

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 114.662 F2 C1 H4 114.662
H3 C1 H4 122.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability