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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-13934.974266
Energy at 298.15K 
HF Energy-13934.857025
Nuclear repulsion energy949.791771
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 MP2/STO-3G
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 1186 1034 159.46 18.28 0.35 0.52
2 A1 575 501 19.57 2.91 0.00 0.01
3 A1 297 259 1.41 10.50 0.17 0.28
4 A1 124 108 0.21 4.92 0.55 0.71
5 A2 260 227 0.00 1.97 0.75 0.86
6 B1 778 679 299.22 12.96 0.75 0.86
7 B1 296 258 0.09 5.50 0.75 0.86
8 B2 1311 1143 86.55 0.01 0.75 0.86
9 B2 330 287 5.49 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2578.0 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2247.8 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 MP2/STO-3G
ABC
0.08548 0.01826 0.01643

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.887
F2 0.000 1.115 1.712
F3 0.000 -1.115 1.712
I4 1.858 0.000 -0.341
I5 -1.858 0.000 -0.341

Atom - Atom Distances (Å)
  C1 F2 F3 I4 I5
C11.38741.38742.22702.2270
F21.38742.23092.98512.9851
F31.38742.23092.98512.9851
I42.22702.98512.98513.7159
I52.22702.98512.98513.7159

picture of difluorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.017 F2 C1 I4 109.140
F2 C1 I5 109.140 F3 C1 I4 109.140
F3 C1 I5 109.140 I4 C1 I5 113.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability