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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-1052.355534
Energy at 298.15K-1052.357488
Nuclear repulsion energy209.072902
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' 3279 3051 5.37      
2 A' 1410 1312 17.56      
3 A' 1148 1068 111.44      
4 A' 743 691 46.12      
5 A' 446 415 3.28      
6 A' 290 270 0.55      
7 A" 1371 1276 55.54      
8 A" 791 736 231.18      
9 A" 359 334 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 4918.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4576.4 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
0.22550 0.10809 0.07655

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 -0.185 0.526 0.000
H2 -1.078 1.132 0.000
F3 0.943 1.326 0.000
Cl4 -0.185 -0.477 1.468
Cl5 -0.185 -0.477 -1.468

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07931.38311.77771.7777
H21.07932.03052.35372.3537
F31.38312.03052.58412.5841
Cl41.77772.35372.58412.9358
Cl51.77772.35372.58412.9358

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.492 H2 C1 Cl4 108.464
H2 C1 Cl5 108.464 F3 C1 Cl4 109.044
F3 C1 Cl5 109.044 Cl4 C1 Cl5 111.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability