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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: MP2/6-31G*

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 MP2/6-31G*
 hartrees
Energy at 0K-192.150694
Energy at 298.15K-192.150426
HF Energy-191.689680
Nuclear repulsion energy54.587145
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 MP2/6-31G*
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 2276 2146 57.26      
2 Σ 1060 999 55.55      
3 Π 427 403 6.36      
3 Π 427 403 6.36      

Unscaled Zero Point Vibrational Energy (zpe) 2095.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1975.8 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 MP2/6-31G*
B
0.34055

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.148
F2 0.000 0.000 1.127
N3 0.000 0.000 -1.322

Atom - Atom Distances (Å)
  C1 F2 N3
C11.27571.1736
F21.27572.4493
N31.17362.4493

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability