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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-349.114402
Energy at 298.15K-349.115376
HF Energy-348.176896
Nuclear repulsion energy117.268143
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 1790 1716 235.55      
2 A 563 540 4.67      
3 A 266 255 22.68      
4 A 144 138 0.02      
5 B 608 583 4.67      
6 B 411 394 5.57      

Unscaled Zero Point Vibrational Energy (zpe) 1890.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1812.8 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/aug-cc-pVDZ
ABC
0.61393 0.14252 0.12341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.494 1.611 -0.540
O2 0.494 0.286 0.608
O3 -0.494 -0.286 0.608
F4 -0.494 -1.611 -0.540

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.75322.42713.3699
O21.75321.14082.4271
O32.42711.14081.7532
F43.36992.42711.7532

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 112.263 O2 O3 F4 112.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability