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All results from a given calculation for CHFCl2 (fluorodichloromethane)

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-1057.056170
Energy at 298.15K-1057.057938
HF Energy-1056.727537
Nuclear repulsion energy201.572180
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' 3213 3096 3.13      
2 A' 1316 1268 19.05      
3 A' 1055 1017 133.82      
4 A' 665 641 42.84      
5 A' 406 391 3.38      
6 A' 256 247 0.67      
7 A" 1262 1216 60.64      
8 A" 728 702 198.68      
9 A" 337 325 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 4618.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4450.6 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
0.21501 0.09859 0.07075

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 -0.190 0.550 0.000
H2 -1.080 1.176 0.000
F3 0.966 1.353 0.000
Cl4 -0.190 -0.490 1.538
Cl5 -0.190 -0.490 -1.538

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08831.40831.85621.8562
H21.08832.05412.43562.4356
F31.40832.05412.66412.6641
Cl41.85622.43562.66413.0760
Cl51.85622.43562.66413.0760

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.068 H2 C1 Cl4 108.810
H2 C1 Cl5 108.810 F3 C1 Cl4 108.619
F3 C1 Cl5 108.619 Cl4 C1 Cl5 111.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability