QM9 dataset contains about $134000$ small organic molecules with following properties computed using DFT approaches:
A = "rotational_constant_A"
B = "rotational_constant_B"
C = "rotational_constant_C"
mu = "dipole_moment"
alpha = "isotropic_polarizability"
homo = "homo"
lumo = "lumo"
gap = "gap"
r2 = "electronic_spatial_extent"
zpve = "zpve"
U0 = "energy_U0"
U = "energy_U"
H = "enthalpy_H"
G = "free_energy"
Cv = "heat_capacity"
In many papers, fundamental vibrational modes $\omega_1$ is also mentioned along with these properties. I was wondering:
- Can we calculate $\omega_1$ given the properties above?
- Are rotational constants used for computing $\omega_1$?
- Do we need DFT calculations to compute $\omega_1$ and zero point vibrational energy (ZPVE)?