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

using model chemistry: B2PLYP=FULL/6-31+G**

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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-192.379140
Energy at 298.15K-192.378373
HF Energy-192.219717
Nuclear repulsion energy55.352094
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 B2PLYP=FULL/6-31+G**
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 2166 2060 9.88      
2 Σ 944 898 89.56      
3 Π 219 208 1.54      
3 Π 219 208 1.54      

Unscaled Zero Point Vibrational Energy (zpe) 1773.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1686.8 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 B2PLYP=FULL/6-31+G**
B
0.35529

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.404
N2 0.000 0.000 -0.216
F3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  C1 N2 F3
C11.18802.5083
N21.18801.3202
F32.50831.3202

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