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All results from a given calculation for CNF (iso cyanogen fluoride)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-192.064331
Energy at 298.15K-192.063603
HF Energy-191.593670
Nuclear repulsion energy55.743196
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 CCD/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 2245 2148 14.41      
2 Σ 1001 958 56.47      
3 Π 227 217 0.08      
3 Π 227 217 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1849.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1769.7 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 CCD/cc-pVDZ
B
0.36036

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.397
N2 0.000 0.000 -0.210
F3 0.000 0.000 1.095

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18742.4918
N21.18741.3044
F32.49181.3044

picture of iso cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability