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

using model chemistry: MP2=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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-192.221296
Energy at 298.15K-192.221066
Nuclear repulsion energy54.493608
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=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 2225 2157 69.74      
2 Σ 1028 996 62.69      
3 Π 444 431 5.37      
3 Π 444 431 5.37      

Unscaled Zero Point Vibrational Energy (zpe) 2070.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2007.0 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=FULL/aug-cc-pVDZ
B
0.33940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

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 1.136
N3 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28371.1863
F21.28372.4700
N31.18632.4700

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