Rovibrational Interaction and Vibrational Constants of the Symmetric Top Molecule ¹⁴NF₃

Table 3

Anharmonicity constants of  ¹⁴NF₃ (in cm⁻¹).

Anharmonicity constant	Experimental value, this work	Ab initio TZ2Pf [18]	Experimental value [20, 21]
𝑥11	—	−3.15	−2.9
𝑥12	—	−3.56	−4
𝑥13	−7.965051 (26)	−8.14	−9.9
𝑥14	−2.383248 (49)	−2.08	−1.5
𝑥22	−1.006059 (11)	−0.88	—
𝑥23	−8.53^a	−6.46	−7.6
𝑥24	−2.280208 (11)	−1.98	−2.5
𝑥33	−4.15278 (18)	−4.19	—
𝑥34	—	−5.12	—
𝑥44	−0.841743 (22)	−0.79	−0.820
𝑔33	1.82344 (18)	1.96	—
𝑔34	—	−0.10	—
𝑔44	0.730149 (22)	0.72	0.729
𝑥34+𝑔34	—	—	−1

Numbers in parentheses are one standard deviation in units of the last digit quoted.
^aValue deduced from the (𝜈₂ + 𝜈₃)⁰ given in Table 2.