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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-176.162161
Energy at 298.15K 
HF Energy-175.660832
Nuclear repulsion energy54.564179
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)=FULL/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 Σ 3465 3362        
2 Σ 2235 2168        
3 Σ 1026 995        
4 Π 517 502        
4 Π 517 502        
5 Π 307 298        
5 Π 307 298        

Unscaled Zero Point Vibrational Energy (zpe) 4186.8 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 4061.6 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)=FULL/aug-cc-pVDZ
B
0.31226

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.094
C2 0.000 0.000 -1.316
F3 0.000 0.000 1.206
H4 0.000 0.000 -2.391

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.22221.29972.2973
C21.22222.52191.0751
F31.29972.52193.5970
H42.29731.07513.5970

picture of Fluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability