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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-688.734886
Energy at 298.15K-688.736912
HF Energy-688.634433
Nuclear repulsion energy160.940228
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 MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3328 2959 8.25      
2 A' 1380 1226 98.78      
3 A' 1205 1072 79.81      
4 A' 823 732 89.46      
5 A' 570 506 13.90      
6 A' 398 354 0.50      
7 A" 1504 1337 55.26      
8 A" 1285 1142 32.52      
9 A" 342 304 5.01      

Unscaled Zero Point Vibrational Energy (zpe) 5417.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4815.7 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 MP2=FULL/STO-3G
ABC
0.31782 0.14615 0.10636

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.602 -0.112 0.000
H2 -1.477 0.603 0.000
Cl3 0.936 0.965 0.000
F4 -0.602 -0.908 1.125
F5 -0.602 -0.908 -1.125

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.13011.87781.37821.3782
H21.13012.44052.07712.0771
Cl31.87782.44052.67222.6722
F41.37822.07712.67222.2502
F51.37822.07712.67222.2502

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 105.764 H2 C1 F4 111.422
H2 C1 Cl5 111.422 F3 C1 F4 109.350
F3 C1 Cl5 109.350 F4 C1 Cl5 109.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability