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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-238.100301
Energy at 298.15K 
HF Energy-237.365560
Nuclear repulsion energy70.396634
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(T)=FULL/daug-cc-pVTZ
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' 3148 3148 0.00      
2 A' 1188 1188 0.00      
3 A' 1029 1029 0.00      
4 A' 552 552 0.00      
5 A" 1352 1352 0.00      
6 A" 1206 1206 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4237.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4237.6 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(T)=FULL/daug-cc-pVTZ
ABC
2.24276 0.36922 0.32194

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.510 0.000
H2 -0.723 1.290 0.000
F3 0.030 -0.242 1.091
F4 0.030 -0.242 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08421.32511.3251
H21.08422.02602.0260
F31.32512.02602.1826
F41.32512.02602.1826

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.097 H2 C1 F4 114.097
F3 C1 F4 110.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability