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

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-138.771277
Energy at 298.15K-138.772566
HF Energy-138.424109
Nuclear repulsion energy31.713094
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 CCSD/aug-cc-pVDZ
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' 3155 3039 12.92      
2 A' 1462 1409 4.92      
3 A' 1151 1109 124.12      
4 A' 638 615 36.24      
5 A" 3314 3193 6.90      
6 A" 1169 1126 8.57      

Unscaled Zero Point Vibrational Energy (zpe) 5444.4 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5245.1 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 CCSD/aug-cc-pVDZ
ABC
8.53704 1.00206 0.90606

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.668 0.000
F2 0.029 -0.693 0.000
H3 -0.220 1.114 0.965
H4 -0.220 1.114 -0.965

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36011.09251.0925
F21.36012.06342.0634
H31.09252.06341.9308
H41.09252.06341.9308

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 114.114 F2 C1 H4 114.114
H3 C1 H4 124.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability