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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-697.415701
Energy at 298.15K-697.417992
HF Energy-696.797444
Nuclear repulsion energy167.881314
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 MP3/6-31+G**
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' 3254 3028 28.16      
2 A' 1414 1316 103.59      
3 A' 1180 1098 214.40      
4 A' 856 796 132.60      
5 A' 604 562 8.48      
6 A' 423 394 0.88      
7 A" 1445 1344 42.88      
8 A" 1225 1140 193.21      
9 A" 375 349 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 5387.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5013.2 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 MP3/6-31+G**
ABC
0.33945 0.16160 0.11655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.571 -0.076 0.000
H2 -1.441 0.567 0.000
Cl3 0.891 0.914 0.000
F4 -0.571 -0.870 1.086
F5 -0.571 -0.870 -1.086

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08211.76521.34491.3449
H21.08212.35752.00012.0001
Cl31.76522.35752.54882.5488
F41.34492.00012.54882.1715
F51.34492.00012.54882.1715

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.430 H2 C1 F4 110.530
H2 C1 Cl5 110.530 F3 C1 F4 109.328
F3 C1 Cl5 109.328 F4 C1 Cl5 107.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability