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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: CCSD(T)/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(T)/Def2TZVPP
 hartrees
Energy at 0K-831.772274
Energy at 298.15K 
HF Energy-830.132068
Nuclear repulsion energy394.010864
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(T)/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 1095 1095        
2 A1 607 607        
3 A1 282 282        
4 A1 115 115        
5 A2 252 252        
6 B1 763 763        
7 B1 281 281        
8 B2 1154 1154        
9 B2 314 314        

Unscaled Zero Point Vibrational Energy (zpe) 2431.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2431.0 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(T)/Def2TZVPP
ABC
0.09201 0.01957 0.01763

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.856
F2 0.000 1.079 1.648
F3 0.000 -1.079 1.648
I4 1.794 0.000 -0.328
I5 -1.794 0.000 -0.328

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.33861.33862.14962.1496
F21.33862.15772.87912.8791
F31.33862.15772.87912.8791
I42.14962.87912.87913.5883
I52.14962.87912.87913.5883

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.398 F2 C1 I4 109.030
F2 C1 I5 109.030 F3 C1 I4 109.030
F3 C1 I5 109.030 I4 C1 I5 113.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability