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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-697.415046
Energy at 298.15K-697.417308
HF Energy-696.795225
Nuclear repulsion energy167.656371
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/6-31G*
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' 3228 3042 26.52      
2 A' 1404 1323 95.62      
3 A' 1154 1087 215.24      
4 A' 851 802 148.65      
5 A' 597 562 7.98      
6 A' 419 395 0.43      
7 A" 1428 1345 35.70      
8 A" 1193 1124 204.34      
9 A" 374 352 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 5323.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5015.5 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 MP2=FULL/6-31G*
ABC
0.33679 0.16180 0.11639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.564 -0.082 0.000
H2 -1.449 0.550 0.000
Cl3 0.881 0.922 0.000
F4 -0.564 -0.874 1.092
F5 -0.564 -0.874 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08811.75911.34891.3489
H21.08812.35972.00092.0009
Cl31.75912.35972.55022.5502
F41.34892.00092.55022.1850
F51.34892.00092.55022.1850

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.689 H2 C1 F4 109.917
H2 C1 Cl5 109.917 F3 C1 F4 109.563
F3 C1 Cl5 109.563 F4 C1 Cl5 108.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability