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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCSD=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-598.730812
Energy at 298.15K-598.733519
HF Energy-598.033457
Nuclear repulsion energy101.766304
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 CCSD=FULL/cc-pVTZ
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' 3151 2987 22.52      
2 A' 1549 1468 0.08      
3 A' 1415 1341 38.50      
4 A' 1144 1084 164.31      
5 A' 790 749 81.72      
6 A' 396 375 1.49      
7 A" 3206 3039 8.77      
8 A" 1298 1231 2.88      
9 A" 1032 978 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 6989.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 6626.7 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 CCSD=FULL/cc-pVTZ
ABC
1.42375 0.19094 0.17399

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.802 0.000
F2 1.349 0.757 0.000
Cl3 -0.673 -0.836 0.000
H4 -0.347 1.296 0.896
H5 -0.347 1.296 -0.896

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.34981.77131.08051.0805
F21.34982.57501.99241.9924
Cl31.77132.57502.33602.3360
H41.08051.99242.33601.7918
H51.08051.99242.33601.7918

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.460 F2 C1 H4 109.640
F2 C1 H5 109.640 Cl3 C1 H4 107.519
Cl3 C1 H5 107.519 H4 C1 H5 112.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability