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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-192.044124
Energy at 298.15K-192.043395
HF Energy-191.583457
Nuclear repulsion energy55.132665
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 MP2/6-31+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 2112 1987 2.72      
2 Σ 956 899 74.21      
3 Π 231 217 0.65      
3 Π 231 217 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 1765.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1660.3 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 MP2/6-31+G**
B
0.35250

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.411
N2 0.000 0.000 -0.214
F3 0.000 0.000 1.108

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19702.5189
N21.19701.3219
F32.51891.3219

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