## I.B.3. (II.A.2.) |

# All data (experiment and calculated) in the
CCCBDB
for NF_{2}^{+} (Difluoroamino cation)

INChI |
---|

InChI=1S/F2N/c1-3-2/q+1 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | |||

Enthalpy 0K | ||||

Energy 0K | 292 | |||

Energy 298.15K | 11 | |||

Atomization Enthalpy 298.15K | 0 | |||

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 286 | |||

HOMO-LUMO Energies | 278 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 285 | ||

Internal Coordinates | 285 | |||

Products of moments of inertia | 270 | |||

Rotational Constants | 278 | |||

Point Group | 288 | |||

Vibrations | Vibrational Frequencies | 882 | ||

Vibrational Intensities | 266 | |||

Zero-point energies | 294 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 153 | ||

Dipole | 170 | |||

Quadrupole | 167 | |||

Polarizability | 155 | |||

Other results | Spin | 10 | ||

Number of basis functions | 35 | |||

Conformations | 1 |