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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: CCD/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 CCD/Def2TZVPP
 hartrees
Energy at 0K-831.717627
Energy at 298.15K 
HF Energy-830.132657
Nuclear repulsion energy395.721458
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 CCD/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 1133 1133 266.18      
2 A1 623 623 4.57      
3 A1 290 290 0.04      
4 A1 118 118 0.14      
5 A2 260 260 0.00      
6 B1 796 796 289.11      
7 B1 290 290 0.74      
8 B2 1195 1195 140.38      
9 B2 322 322 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2513.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2513.3 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 CCD/Def2TZVPP
ABC
0.09303 0.01971 0.01776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.850
F2 0.000 1.073 1.639
F3 0.000 -1.073 1.639
I4 1.788 0.000 -0.326
I5 -1.788 0.000 -0.326

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.33221.33222.14022.1402
F21.33222.14572.86582.8658
F31.33222.14572.86582.8658
I42.14022.86582.86583.5763
I52.14022.86582.86583.5763

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.287 F2 C1 I4 109.011
F2 C1 I5 109.011 F3 C1 I4 109.011
F3 C1 I5 109.011 I4 C1 I5 113.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability