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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-14011.814124
Energy at 298.15K 
HF Energy-14011.240544
Nuclear repulsion energy959.722995
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/3-21G*
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 1092 1045 192.33      
2 A1 564 539 9.08      
3 A1 273 261 0.07      
4 A1 112 107 0.08      
5 A2 239 228 0.00      
6 B1 745 712 313.98      
7 B1 271 259 1.27      
8 B2 1200 1148 73.73      
9 B2 288 275 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2391.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2287.2 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/3-21G*
ABC
0.08780 0.01859 0.01679

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.874
F2 0.000 1.117 1.681
F3 0.000 -1.117 1.681
I4 1.840 0.000 -0.335
I5 -1.840 0.000 -0.335

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.37791.37792.20192.2019
F21.37792.23462.94912.9491
F31.37792.23462.94912.9491
I42.20192.94912.94913.6807
I52.20192.94912.94913.6807

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.355 F2 C1 I4 108.745
F2 C1 I5 108.745 F3 C1 I4 108.745
F3 C1 I5 108.745 I4 C1 I5 113.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability