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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-1051.985524
Energy at 298.15K-1051.987302
Nuclear repulsion energy202.072226
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 CID/3-21G
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' 3292 3067 2.79      
2 A' 1377 1283 26.74      
3 A' 1173 1093 136.69      
4 A' 668 622 48.96      
5 A' 398 371 4.91      
6 A' 254 236 1.20      
7 A" 1283 1195 77.04      
8 A" 730 680 211.63      
9 A" 332 309 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 4752.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4427.5 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 CID/3-21G
ABC
0.21472 0.09927 0.07104

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.183 0.576 0.000
H2 -1.098 1.148 0.000
F3 0.935 1.365 0.000
Cl4 -0.183 -0.497 1.533
Cl5 -0.183 -0.497 -1.533

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07891.36851.87091.8709
H21.07892.04432.42722.4272
F31.36852.04432.65822.6582
Cl41.87092.42722.65823.0655
Cl51.87092.42722.65823.0655

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 112.763 H2 C1 Cl4 107.699
H2 C1 Cl5 107.699 F3 C1 Cl4 109.308
F3 C1 Cl5 109.308 Cl4 C1 Cl5 110.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability