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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-1052.357901
Energy at 298.15K-1052.359848
Nuclear repulsion energy208.931305
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 CISD/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' 3275 3060 5.44      
2 A' 1408 1315 17.62      
3 A' 1144 1069 112.99      
4 A' 740 691 46.49      
5 A' 444 415 3.30      
6 A' 290 271 0.55      
7 A" 1368 1278 56.00      
8 A" 786 735 233.39      
9 A" 358 334 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 4905.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4583.8 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 CISD/3-21G*
ABC
0.22507 0.10798 0.07645

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.185 0.526 0.000
H2 -1.079 1.132 0.000
F3 0.943 1.327 0.000
Cl4 -0.185 -0.478 1.469
Cl5 -0.185 -0.478 -1.469

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07941.38391.77901.7790
H21.07942.03182.35492.3549
F31.38392.03182.58622.5862
Cl41.77902.35492.58622.9373
Cl51.77902.35492.58622.9373

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.531 H2 C1 Cl4 108.448
H2 C1 Cl5 108.448 F3 C1 Cl4 109.063
F3 C1 Cl5 109.063 Cl4 C1 Cl5 111.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability