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

using model chemistry: QCISD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-312.411323
Energy at 298.15K 
HF Energy-311.652456
Nuclear repulsion energy118.042468
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)/daug-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 A1 1929 1929        
2 A1 931 931        
3 A1 559 559        
4 B1 763 763        
5 B2 1213 1213        
6 B2 602 602        

Unscaled Zero Point Vibrational Energy (zpe) 2998.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2998.0 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)/daug-cc-pVDZ
ABC
0.38335 0.38021 0.19089

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.334
C2 0.000 0.000 0.148
F3 0.000 1.076 -0.642
F4 0.000 -1.076 -0.642

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18612.24942.2494
C21.18611.33431.3343
F32.24941.33432.1516
F42.24941.33432.1516

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 126.271 O1 C2 F4 126.271
F3 C2 F4 107.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability