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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.102068
HF Energy-0.102068
Nuclear repulsion energy134.850454
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 PM6
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 1213 1289 140.26      
2 A1 567 603 17.72      
3 A1 267 284 0.31      
4 A1 89 94 0.00      
5 A2 177 188 0.00      
6 B1 712 757 335.38      
7 B1 231 245 2.27      
8 B2 1269 1349 91.87      
9 B2 227 242 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 2375.9 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2524.1 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 PM6
ABC
0.09463 0.01884 0.01704

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.813
F2 0.000 1.050 1.638
F3 0.000 -1.050 1.638
I4 1.833 0.000 -0.324
I5 -1.833 0.000 -0.324

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.33501.33502.15782.1578
F21.33502.09932.88362.8836
F31.33502.09932.88362.8836
I42.15782.88362.88363.6668
I52.15782.88362.88363.6668

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 103.670 F2 C1 I4 109.015
F2 C1 I5 109.015 F3 C1 I4 109.015
F3 C1 I5 109.015 I4 C1 I5 116.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability