Table 12
Structure and vibrational frequencies (cm
−1
) of the
C
2v #1 form of BO(OH)
2
−
B-O
(Å)
B-OH
(Å)
BO
3
def
BO
3
def
BOH
tors
BOH
tors
BO
3 oop
def
BOH
str
BOH
def
BOH
def
BOH
str
BO
str
A
1
B
2
A
2
B
1
B
1
A
1
B
2
A
1
B
2
A
1
HF/6-31G*
1.2791
1.4266
454
510
537
545
788
851
1075
1195
1316
1711
HF/6-31+G*
1.2866
1.4217
452
504
550
558
793
853
1072
1172
1295
1648
HF/6-311+G*
1.2831
1.4199
455
505
542
557
792
847
1077
1183
1287
1639
B3LYP/6-31G*
1.2949
1.4455
412
465
493
517
703
791
972
1106
1235
1605
B3LYP/6-31+G*
1.3041
1.4398
412
459
512
532
708
792
976
1082
1204
1532
B3LYP/6-311+G*
1.2992
1.4379
415
460
504
530
709
787
975
1093
1200
1527
MP2/6-31G*
1.3014
1.4499
415
466
508
531
712
796
989
1117
1250
1617
MP2/6-31+G*
1.3135
1.4450
412
457
511
542
710
794
982
1087
1214
1522
MP2/6-311+G*
1.3062
1.4386
420
463
485
532
708
794
989
1094
1207
1525
An Ab Initio Study of Boric Acid, Borate …
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