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All results from a given calculation for CHF2Cl (difluorochloromethane)

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-693.665138
Energy at 298.15K-693.667255
Nuclear repulsion energy161.966655
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' 3286 3061 19.98      
2 A' 1370 1276 111.17      
3 A' 1154 1075 208.58      
4 A' 727 677 164.22      
5 A' 568 529 19.83      
6 A' 362 338 1.27      
7 A" 1476 1375 49.45      
8 A" 1262 1175 135.47      
9 A" 330 307 4.25      

Unscaled Zero Point Vibrational Energy (zpe) 5267.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4907.0 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
0.32343 0.14714 0.10739

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 -0.621 -0.104 0.000
H2 -1.440 0.599 0.000
Cl3 0.961 0.937 0.000
F4 -0.621 -0.884 1.115
F5 -0.621 -0.884 -1.115

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.07881.89431.36111.3611
H21.07882.42512.02802.0280
Cl31.89432.42512.65812.6581
F41.36112.02802.65812.2305
F51.36112.02802.65812.2305

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 106.034 H2 C1 F4 111.917
H2 C1 Cl5 111.917 F3 C1 F4 108.366
F3 C1 Cl5 108.366 F4 C1 Cl5 110.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability