Table 3
Comparison of normal modes and rotational constants of various isotopologs of C2H2 between this work (B3LYP) and related studies.
| IsotopologID | Structure | This work (B3LYP) | Related work | ||||
|---|---|---|---|---|---|---|---|
| FSF | ν5 | B̃ | ν5 | B̃ | Ref. | ||
| [cm−1] | [cm−1] | [cm−1] | [cm−1] | ||||
| 0 |  |
1.000000 0.941337 |
774.627 729.185 |
1.1766 | 729.08 | 1.1766 | (1), (2) |
| 1 |  |
1.000000 0.941522 |
773.484 728.252 |
1.1485 | 728.27 | 1.1485 | (3) |
| 2 |  |
1.000000 0.972094 |
697.315 677.856 |
0.9901 | 676.09 | 0.9915 | (4), (5) |
Notes. The FSF values were obtained by fitting the HITRAN data. The table shows the ν5 vibrational mode and the rotational constants B for each isotopolog, highlighting the agreement between the rescaled results using FSFs from this study and previously published works. In the table, isotopic substitutions (13C and D) are highlighted with red circles to clearly indicate the modified atoms relative to the reference molecule, C2H2. References: (1) El Idrissi et al. (1999); (2) Herman (2007); (3) Fayt et al. (2007); (4) Herman et al. (2004); (5) Wlodarczak et al. (1989).
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