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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-697.086191
Energy at 298.15K-697.088261
HF Energy-696.687083
Nuclear repulsion energy160.825381
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 QCISD/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' 3203 3087 13.46      
2 A' 1329 1280 80.77      
3 A' 1057 1019 179.29      
4 A' 736 710 132.60      
5 A' 527 508 14.77      
6 A' 371 357 0.87      
7 A" 1363 1313 26.99      
8 A" 1122 1081 160.36      
9 A" 336 324 2.55      

Unscaled Zero Point Vibrational Energy (zpe) 5022.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4839.4 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 QCISD/6-31G
ABC
0.31219 0.14779 0.10671

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.602 -0.084 0.000
H2 -1.476 0.566 0.000
Cl3 0.937 0.952 0.000
F4 -0.602 -0.903 1.135
F5 -0.602 -0.903 -1.135

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08931.85531.39961.3996
H21.08932.44382.05182.0518
Cl31.85532.44382.66422.6642
F41.39962.05182.66422.2701
F51.39962.05182.66422.2701

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.409 H2 C1 F4 110.435
H2 C1 Cl5 110.435 F3 C1 F4 109.071
F3 C1 Cl5 109.071 F4 C1 Cl5 108.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability