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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-192.299781
Energy at 298.15K-192.299079
HF Energy-191.656572
Nuclear repulsion energy56.358609
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 CCSD=FULL/aug-cc-pVTZ
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 2274 2162 17.47      
2 Σ 1006 956 72.23      
3 Π 236 224 0.28      
3 Π 236 224 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 1875.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1783.3 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 CCSD=FULL/aug-cc-pVTZ
B
0.36834

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.380
N2 0.000 0.000 -0.211
F3 0.000 0.000 1.084

Atom - Atom Distances (Å)
  C1 N2 F3
C11.16832.4637
N21.16831.2954
F32.46371.2954

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