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

using model chemistry: CCSD/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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-192.105645
Energy at 298.15K-192.104672
HF Energy-191.602863
Nuclear repulsion energy55.301011
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/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 2184 2104 20.26      
2 Σ 947 912 77.44      
3 Π 149 143 0.95      
3 Π 149 143 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 1714.2 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1651.5 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/aug-cc-pVDZ
B
0.35465

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.407
N2 0.000 0.000 -0.214
F3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  C1 N2 F3
C11.19222.5110
N21.19221.3188
F32.51101.3188

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