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All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-212.610844
Energy at 298.15K-212.610582
HF Energy-212.124174
Nuclear repulsion energy59.700894
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/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' 1910 1833 201.12      
2 A' 1062 1018 186.97      
3 A' 632 607 11.54      

Unscaled Zero Point Vibrational Energy (zpe) 1802.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1728.9 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 QCISD/cc-pVDZ
ABC
6.18650 0.37671 0.35509

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.024 -0.439 0.000
C2 0.000 0.426 0.000
O3 1.152 0.175 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34072.2616
C21.34071.1792
O32.26161.1792

picture of Carbonyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 C2 O3 127.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability