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

using model chemistry: B2PLYP=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-313.040496
Energy at 298.15K 
HF Energy-312.687482
Nuclear repulsion energy119.520887
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 B2PLYP=FULL/aug-cc-pCVTZ
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 1951 1951 457.56 12.02 0.13 0.23
2 A1 966 966 60.63 9.16 0.05 0.10
3 A1 581 581 5.42 0.90 0.75 0.85
4 B1 779 779 34.50 0.44 0.75 0.86
5 B2 1233 1233 420.18 1.40 0.75 0.86
6 B2 617 617 6.20 1.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3063.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3063.1 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 B2PLYP=FULL/aug-cc-pCVTZ
ABC
0.39269 0.39010 0.19570

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.317
C2 0.000 0.000 0.144
F3 0.000 1.063 -0.633
F4 0.000 -1.063 -0.633

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17312.22132.2213
C21.17311.31681.3168
F32.22131.31682.1258
F42.22131.31682.1258

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 126.179 O1 C2 F4 126.179
F3 C2 F4 107.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability