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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-312.254839
Energy at 298.15K-312.255915
HF Energy-311.612804
Nuclear repulsion energy119.413058
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 MP3=FULL/6-31G*
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 2073 1945 431.90      
2 A1 1013 951 54.75      
3 A1 585 549 5.79      
4 B1 791 742 42.55      
5 B2 1354 1271 407.66      
6 B2 634 594 11.58      

Unscaled Zero Point Vibrational Energy (zpe) 3224.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3025.9 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 MP3=FULL/6-31G*
ABC
0.39118 0.39017 0.19534

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.323
C2 0.000 0.000 0.150
F3 0.000 1.061 -0.638
F4 0.000 -1.061 -0.638

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17302.22952.2295
C21.17301.32141.3214
F32.22951.32142.1216
F42.22951.32142.1216

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 126.605 O1 C2 F4 126.605
F3 C2 F4 106.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability