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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: CCSD/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 CCSD/Def2TZVPP
 hartrees
Energy at 0K-831.726221
Energy at 298.15K 
HF Energy-830.132513
Nuclear repulsion energy395.298467
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 CCSD/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 1123 1123 265.44      
2 A1 619 619 4.50      
3 A1 288 288 0.03      
4 A1 117 117 0.14      
5 A2 258 258 0.00      
6 B1 790 790 291.83      
7 B1 288 288 0.69      
8 B2 1183 1183 140.70      
9 B2 320 320 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2493.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2493.4 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 CCSD/Def2TZVPP
ABC
0.09281 0.01967 0.01773

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.850
F2 0.000 1.074 1.641
F3 0.000 -1.074 1.641
I4 1.790 0.000 -0.327
I5 -1.790 0.000 -0.327

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.33421.33422.14202.1420
F21.33422.14882.86892.8689
F31.33422.14882.86892.8689
I42.14202.86892.86893.5795
I52.14202.86892.86893.5795

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.271 F2 C1 I4 109.012
F2 C1 I5 109.012 F3 C1 I4 109.012
F3 C1 I5 109.012 I4 C1 I5 113.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability