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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-176.063694
Energy at 298.15K 
HF Energy-175.641322
Nuclear repulsion energy55.173252
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3563 3344 80.20      
2 Σ 2387 2240 79.90      
3 Σ 1093 1025 74.12      
4 Π 599 562 45.56      
4 Π 599 562 45.56      
5 Π 369 347 7.09      
5 Π 369 347 7.09      

Unscaled Zero Point Vibrational Energy (zpe) 4489.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4213.5 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 MP3/6-31G*
B
0.31942

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.099
C2 0.000 0.000 -1.298
F3 0.000 0.000 1.194
H4 0.000 0.000 -2.362

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.19961.29292.2636
C21.19962.49251.0640
F31.29292.49253.5565
H42.26361.06403.5565

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