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All results from a given calculation for HCCF (Fluoroacetylene)

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 C*V 1Σ
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-176.107833
Energy at 298.15K 
HF Energy-175.653348
Nuclear repulsion energy54.848002
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 Σ 3504 3361 85.91      
2 Σ 2303 2209 92.05      
3 Σ 1064 1021 76.46      
4 Π 606 582 40.46      
4 Π 606 582 40.46      
5 Π 388 372 3.26      
5 Π 388 372 3.26      

Unscaled Zero Point Vibrational Energy (zpe) 4429.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4249.5 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 QCISD/cc-pVDZ
B
0.31560

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.093
C2 0.000 0.000 -1.309
F3 0.000 0.000 1.199
H4 0.000 0.000 -2.383

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.21551.29232.2904
C21.21552.50791.0749
F31.29232.50793.5827
H42.29041.07493.5827

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