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All results from a given calculation for CHFCl2 (fluorodichloromethane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-1057.620085
Energy at 298.15K-1057.622105
HF Energy-1056.849818
Nuclear repulsion energy211.710319
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 CCD/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' 3211 3042 3.46      
2 A' 1391 1317 20.34      
3 A' 1188 1125 159.00      
4 A' 764 724 35.74      
5 A' 470 446 1.58      
6 A' 283 268 0.20      
7 A" 1301 1233 62.60      
8 A" 855 809 207.71      
9 A" 379 359 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 4921.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4661.2 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 CCD/6-31G(2df,p)
ABC
0.23516 0.10952 0.07823

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.524 0.000
H2 -1.077 1.132 0.000
F3 0.904 1.305 0.000
Cl4 -0.177 -0.471 1.459
Cl5 -0.177 -0.471 -1.459

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08581.33321.76611.7661
H21.08581.98842.34692.3469
F31.33321.98842.53982.5398
Cl41.76612.34692.53982.9178
Cl51.76612.34692.53982.9178

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.144 H2 C1 Cl4 108.380
H2 C1 Cl5 108.380 F3 C1 Cl4 109.267
F3 C1 Cl5 109.267 Cl4 C1 Cl5 111.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability