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Table B.3

Spectroscopic constants of triatomic molecules in cm-1 and differences of ZPE with respect to the main isotopologue.

Molecule Ref. ω 1 ω 2 ω 3 ZPE Δ(ZPE) (K)
symmetry Σ+ Π Σ+

HCN (1) 3443.1 727.0 2127.4 3512.25
H13CN (1) 3424.0 720.6 2093.0 3478.6 48.4
HC15N (1) 3441.7 725.9 2094.0 3493.75 26.6
H13C15N (1) 3422.6 719.5 2058.6 3460.1 75.0
DCN (2) 2702.5 579.7 1952.3 2883.9 904.1
CCN (3) 1967.2 322.2 1058.3 1794.20
13CCN (3) 1778.19 23.0
C13CN (3) 1761.11 47.6
CC15N (3) 1775.65 26.7
HNC (4) 3819.9 463.8 2064.3 3369.9
HN13C (4) 463.5
H15NC (4) 461.5
N2H+ (5) 3398.6 695.5 2297.7 3508.6
15NNH+ (5) 3396.5 694.4 2259.3 3487.5 30.4
N15NH+ (5) 3382.4 690.7 2268.7 3481.8 38.5
15N2H+ (5) 3380.7 699.6 2229.3 3460.4 69.3
N2D+ (5) 2719.8 550.4 2065.9 2916.2 852
N15ND+ (5) 2680.4 544.4 2058.8 2888.4 40.0
15NND+ (5) 2703.8 549.0 2041.0 2895.2 30.2
CNC+ (6) 1335 165 2040 1852.5
C15NC+ (6) 1334 161 1997 1826 38.1
HCO+ (7), (9) 3229.6 832.5 2195.8 3524.60
H13CO+ (8), (9) 3206.1 824.9 2160.6 3488.24 52.3
DCO+ (7), (9) 2645.9 666.5 1928.0 2944.22 835.1

Reference. (1) Maki et al. (2000); (2) Möllmann et al. (2002); (3) Grant Hill et al. (2011), priv. comm.; (4) Maki & Mellau (2001); (5) Huang et al. (2010); (6) Jensen & Kraemer (1988); (7) Martin et al. (1993); (8) Lee (priv. comm.), based on second-order vibrational perturbation theory using a quartic force field determined at the CCSD(T)/cc-pVTZ level of electronic structure theory, as in (7); (9) ZPEs are from Mladenović & Roueff (2014).

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