Table 10
Theoretical and literature experimental vibrational frequencies (cm
−1
) of the
S
4 #1 form of B(OH)
4
−
BOH
tors
BO
4
def
BOH
tors
BO
4
def
BOH
tors
BO
4
def
BO
4
def
BO
str
BO
str
BO
str
BOH
def
BOH
def
BOH
def
A
B
E
A
B
E
B
A
E
B
A
B
E
Theory
HF/6-31G*
202
273 317
420
431
514
568 775
940 1086 1110 1169
1323
HF/6-31+G*
204
260 307
420
429
511
561 774
924 1056 1086 1141
1285
HF/6-311+G*
212
272 313
429
438
512
568 770
920 1049 1098 1151
1285
B3LYP/6-31G*
190
264 331
345
416
476
521 728
866 1018 1026 1070
1252
B3LYP/6-31+G*
181
235 307
366
407
471
513 724
851
973 1000 1048
1193
B3LYP/6-311+G*
189
245 311
380
408
473
518 721
846
964 1015 1060
1195
MP2/6-31G*
203
272 343
368
423
482
535 732
892 1041 1042 1094
1272
MP2/6-31+G*
203
249 326
372
414
473
520 725
869
990 1012 1060
1208
MP2/6-311+G*
212
265 323
406
412
477
534 729
871
993 1016 1067
1206
Theory (Literature)
HF/6-31G* [70]
202
273 316
420
431
514
569 775
940 1086 1110 1169
1323
Experiments
NaBO
2 , 5N [71]
749
NaBO
2 (aq) [57]
400–
500
747
950
1132
1276
NaBO
2
⋅ 4H
2 O(s)
741
H
3 BO
3 +NaOH
744–7
949
1150–
60
1219–
20
KB(OH)
4 (aq) (T
d ) [72]
379
379
533
533 754
947 947
NaB(OH)
4 (aq) (T
d ) [73]
374
374
516
516 744
940 940
sat NaB(OH)
4 (aq) pH = 5–10 [63]
745
(continued)
An Ab Initio Study of Boric Acid, Borate …
161