Table 2
Structural parameters (bond distances Re in a0 and angle α in degs), harmonic (ωi), fundamental (νi) frequencies and zero-point energies (in cm−1) of the 13 C singly and doubly substituted C3 minima of the PESs spanned by long-lived trajectories.
| Source | Re (a) | α | ω1 (b) | ω2 (b) | ω3 (b) | ν1 (b) | ν2 (b) | ν3 (b) | EZPE | |
|---|---|---|---|---|---|---|---|---|---|---|
ℓ- |
 PES |
2.445 | 180.0 | 1182.8 | 42.5 | 2088.0 | 1201.9 | 63.2 | 2027.7 | 1686.5 |
| exp.(c) | 2.445 | 63.1 | 2027.1 | |||||||
ℓ- |
 PES |
2.445 | 180.0 | 1206.7 | 41.7 | 2046.7 | 1222.4 | 61.2 | 1989.5 | 1675.7 |
| exp.(c) | 2.445 | 180.0 | 61.1 | |||||||
ℓ- |
 PES |
2.445 | 180.0 | 1159.4 | 42.2 | 2074.2 | 1179.3 | 63.0 | 2014.3 | 1667.9 |
| exp.(c) | 2.445 | 180.0 | 62.9 | |||||||
ℓ- |
 PES |
2.445 | 180.0 | 1182.8 | 41.4 | 2033.1 | 1199.2 | 60.8 | 1976.4 | 1656.9 |
| exp.(c) | 2.445 | 180.0 | 60.7 | |||||||
c- |
 PES |
2.580 | 60.0 | 1530.5 | 1077.6 | 1503.8 | 1081.1 | 1851.6 | ||
c- |
 PES |
2.580 | 60.0 | 1511.0 | 1063.3 | 1483.6 | 1067.1 | 1826.8 | ||
| ℓ-13C12C12C(ã 3Πu) |  PES |
2.466 | 180.0 | 1122.1 | 550.2 | 1331.5 | 1142.5 | 495.7 | 1403.0 | 1782.7 |
| exp.(d) | 2.465 | 180.0 | ||||||||
| ℓ-12C13C12C(ã 3Πu) |  PES |
2.466 | 180.0 | 1145.3 | 539.4 | 1304.5 | 1153.5 | 491.4 | 1388.6 | 1776.4 |
| exp.(d) | 2.465 | 180.0 | ||||||||
| ℓ-13C12C13C(ã 3Πu) |  PES |
2.466 | 180.0 | 1100.4 | 547.1 | 1322.1 | 1131.2 | 488.5 | 1379.2 | 1757.1 |
| exp.(d) | 2.465 | 180.0 | ||||||||
| ℓ-13C13C12C(ã 3Πu) |  PES |
2.466 | 180.0 | 1121.8 | 536.2 | 1296.8 | 1141.4 | 484.1 | 1365.8 | 1751.0 |
| exp.(d) | 2.465 | 180.0 | ||||||||
Notes. (a) Re = R1 = R2. (b) See Rocha & Varandas (2018, 2019) for the definition of the vibrational modes and to assess the corresponding values for the main isotopologues. (c) Data from Krieg et al. (2013) and Breier et al. (2016). (d)Data from Tokaryk & Civiš (1995).
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