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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCSD/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/cc-pVTZ
 hartrees
Energy at 0K-598.670494
Energy at 298.15K-598.673194
HF Energy-598.033280
Nuclear repulsion energy101.498992
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/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' 3128 2944 22.78      
2 A' 1536 1446 0.13      
3 A' 1406 1323 39.41      
4 A' 1139 1072 164.26      
5 A' 783 737 82.68      
6 A' 393 370 1.46      
7 A" 3203 3015 9.19      
8 A" 1287 1212 2.94      
9 A" 1028 968 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 6951.2 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6542.5 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 CCSD/cc-pVTZ
ABC
1.41501 0.19001 0.17314

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.804 0.000
F2 1.352 0.760 0.000
Cl3 -0.674 -0.839 0.000
H4 -0.349 1.300 0.899
H5 -0.349 1.300 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.35221.77601.08501.0850
F21.35222.58131.99801.9980
Cl31.77602.58132.34362.3436
H41.08501.99802.34361.7987
H51.08501.99802.34361.7987

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.479 F2 C1 H4 109.641
F2 C1 H5 109.641 Cl3 C1 H4 107.539
Cl3 C1 H5 107.539 H4 C1 H5 111.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability