Table 5
Theoretical and literature experimental vibrational frequencies (cm
−1
) of the
C
3h form of boric acid, B(OH)
3
BO
3 def
BOH
tors
BOH tors
BO
3 oop def
BO str
HOB
def
HOB
def
BO str
OH str
OH str
E′
A″
E″
A″
A′
E′
A′
E′
E′
A′
Theory,
C
3h
HF/6-31G*
458
476
567
736
927
1110
1116
1561
4135
4138
HF/6-31+G*
452
484
572
741
924
1086
1092
1540
4129
4132
HF/6-311+G*
454
491
577
747
919
1098
1112
1533
4188
4191
B3LYP/6-31G*
428
428
535
665
877
1038
1045
1478
3800
3800
B3LYP/6-31+G*
420
443
543
669
871
1010
1015
1448
3796
3796
B3LYP/6-311+G*
420
446
544
676
869
1018
1029
1441
3829
3830
MP2/6-31G*
425
445
551
675
880
1052
1056
1494
3823
3823
MP2/6-31+G*
419
450
551
677
872
1021
1024
1458
3793
3794
MP2/6-311+G*
426
447
548
680
873
1031
1038
1459
3872
3873
Theory (Literature)
MP2/6-31G** [50]
428
445
547
682
886
1044
1045
1509
3949
3948
B3LYP/6-311++G**
[51]
427
473
669
1015
1442
3870
Experiments
Raman, sat.aq. [55]
875
Raman, powder [56]
880
3172
3256
Raman, solution [57]
506
875
1130?
1060
1420
Raman, powder
503
1155
1065
Raman, sol. 70 °C [58]
882
3195
3290
Raman, powder
515
872
986
Raman, powder [59]
883
1169
1032
1391
3170
3248
(continued)
152
C. C. Pye