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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: QCISD(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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-831.773637
Energy at 298.15K 
HF Energy-830.131958
Nuclear repulsion energy393.820028
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 QCISD(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 1090 1090        
2 A1 605 605        
3 A1 281 281        
4 A1 112 112        
5 A2 252 252        
6 B1 761 761        
7 B1 280 280        
8 B2 1149 1149        
9 B2 313 313        

Unscaled Zero Point Vibrational Energy (zpe) 2421.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2421.9 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 QCISD(T)/Def2TZVPP
ABC
0.09187 0.01956 0.01762

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.080 1.649
F3 0.000 -1.080 1.649
I4 1.795 0.000 -0.329
I5 -1.795 0.000 -0.329

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.33961.33962.15052.1505
F21.33962.15952.88062.8806
F31.33962.15952.88062.8806
I42.15052.88062.88063.5892
I52.15052.88062.88063.5892

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.416 F2 C1 I4 109.034
F2 C1 I5 109.034 F3 C1 I4 109.034
F3 C1 I5 109.034 I4 C1 I5 113.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability