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

Table 2

Band-centres and rovibrational interaction constants of  ¹⁴NF₃ molecule (in cm⁻¹).

Band or component	Experimental band-centre, this work	Experimental 𝛼^𝐶  × 10^3, this work	Ab  initio 𝛼^𝐵  × 10^3, [18]	Experimental 𝛼^𝐵  × 10^3, this work	Ab  initio 𝛼^𝐵  × 10^3, [18]
𝜈1	1032.00123750 (47)	0.593526 (40)	0.643	−1.4496825 (43)	−1.227
𝜈2	647.1340617 (73)	0.4346 (10)	0.404	1.289844 (18)	1.300
𝜈3	907.5413300 (72)	0.7374 (11)	0.857	2.628451 (22)	2.758
𝜈4	493.4227759 (89)	0.5566 (10)	0.544	0.150021 (23)	0.164
2𝜈2−𝜈2	645.121943 (14)	0.8777 (10)	—	2.592650 (37)	—
2𝜈2	1292.25004 (21)^a	0.8777 (10)	—	2.592650 (37)	—
𝜈2 + 𝜈4	1138.276629 (10)	0.9922 (10)	—	1.447060 (43)	—
2𝜈4^0	983.701767 (34)	1.10135 (63)	—	0.192090 (23)	—
2𝜈4^±2	986.622364 (18)	1.10101 (56)	—	0.302179 (50)	—
2𝜈3^0	1803.130213 (57)	1.47497 (80)	—	4.84308 (22)	—
2𝜈3^±2	1810.423993 (21)	1.49747 (50)	—	5.24715 (12)	—
𝜈1 + 𝜈3	1931.577516 (19)	1.30958 (56)	—	1.460127 (78)	—
𝜈1 + 𝜈4	1523.040783 (34)	1.37339 (84)	—	−1.13109 (44)	—
𝜈2 + 𝜈3	1546.30^b	—	—	—	—

Numbers in parentheses represent one standard deviation in units of the last digit quoted.
^aValue extracted from the values of (𝜈₂)⁰ and 𝑥₂₂ (Tables 2 and 3). ^bValue estimated from our FTIR spectrum which is in course of study.