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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-831.415458
Energy at 298.15K 
HF Energy-830.133043
Nuclear repulsion energy398.684935
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 CISD/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1188 1188 294.66      
2 A1 652 652 5.11      
3 A1 304 304 0.06      
4 A1 123 123 0.13      
5 A2 273 273 0.00      
6 B1 839 839 321.73      
7 B1 304 304 1.15      
8 B2 1253 1253 152.64      
9 B2 336 336 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 2636.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2636.5 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 CISD/Def2TZVPP
ABC
0.09490 0.01992 0.01797

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.841
F2 0.000 1.061 1.624
F3 0.000 -1.061 1.624
I4 1.779 0.000 -0.323
I5 -1.779 0.000 -0.323

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.31841.31842.12642.1264
F21.31842.12262.84282.8428
F31.31842.12262.84282.8428
I42.12642.84282.84283.5581
I52.12642.84282.84283.5581

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.216 F2 C1 I4 108.963
F2 C1 I5 108.963 F3 C1 I4 108.963
F3 C1 I5 108.963 I4 C1 I5 113.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability