Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in 𝐁𝐇_𝟒(𝐍𝐇_𝟑)_𝑛⁻ Clusters

Table 4

Unscaled vibration frequencies (cm⁻¹) with corresponding intensities (values given in parenthesis, km mol⁻¹) of HB clusters calculated at MP2/6-311++G(d,p) level.

cluster	𝜈H⋯H	𝜈B--H
		B–H1	B–H2	B–H3	B–H4
BH4^−	—	2311 (637)	2311 (637)	2311 (637)	2311 (637)
S1	201 (8)	2321 (197)	2325 (544)	2347 (533)	2303 (409)
S21	144 (60), 170 (60)	2327 (20)	2336 (444)	2340 (615)	2341 (435)
S22	170 (37), 182 (35)	2320 (187)	2344 (384)	2364 (520)	2326 (440)
S31	149 (18), 150 (21), 184 (64)	2330 (141)	2357 (474)	2357 (474)	2359 (499)
S32	192 (12), 202 (11)	2372 (494)	2325 (191)	2358 (362)	2332 (379)
S41	158 (34), 176 (50), 197 (18)	2338 (53)	2355 (312)	2363 (456)	2368 (472)
S42	164 (42), 170 (42), 210 (13)	2349 (309)	2368 (384)	2386 (469)	2332 (153)
S43	162 (30), 170 (41), 177 (20)	2348 (309)	2367 (384)	2386 (469)	2332 (153)