Theoretical Spectroscopic Data for Six Protonated C3H5O+ Molecules

Six protonated C3H5O+ molecular species, including acrolein and methylketene isomers, have been characterized using high-level ab initio calculations. The data includes best theoretical estimates for rotational and vibrational spectroscopic parameters, as well as internal methyl rotation barriers. This 171.5 KB dataset was created by Terri E. Field-Theodore and last updated on March 18, 2026.

Use Cases

• Guiding astronomical observations based on predicted rotational spectroscopic parameters.
• Supporting experimental spectroscopy measurements using theoretical vibrational spectroscopic parameters.
• Analyzing molecular structure and dynamics based on computed internal methyl rotation barriers.
• Comparing theoretical predictions for different protonated isomers of C3H5O+ molecules.

Strengths

• Data is derived from highly accurate CCSD(T) ab initio calculations with extrapolation to the complete basis-set limit.
• Includes core–valence corrections, which suggests high methodological rigor.
• Characterizes six distinct molecular species and conformers, providing comparative data.

Limitations

• The dataset is very small at 171.5 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare, author Terri E. Field-Theodore

Collection Method

Generated via computational chemistry (ab initio) methods, specifically CCSD(T).

Freshness

Last updated 2026-03-18 14:43:05