Table 1 Experimental and calculated vibrational frequencies of the phenoxyl radical in aqueous solution
|  | Freq. (cm–1) | Power (norm.) | Calcd. freq. (cm–1) | Assignment | Symmetry |
|---|---|---|---|---|---|
1 | Â | Â | 199 | Boat def / CO wag | B 1 |
2 | Â | Â | 376 | Ring def | A 2 |
3 | Â | Â | 437 | CO bend | B 2 |
4 | Â | Â | 473 | Boat def / CO wag | B 1 |
5 | 528 | 1 | 541 | CCC bend | A 1 |
6 | Â | Â | 591 | CCC in-plane bend | B 2 |
7 | 633 | 3.7 × 10−4 | 643 | Chair def / CH wag | B 1 |
8 | Â | Â | 793 | CH wag | A 2 |
9 | 804 | 5.0 × 10−4 | 809 | Chair def / CO CH wag | B 1 |
10 | 822 | 6.7 × 10−4 | 818 | Ring breath / CCC bend | A 1 |
11 | 871 | 3.9 × 10−4 | 937 | CH wag / boat def | B 1 |
12 | 991 | 3.5 × 10−2 | 988 | CCC trig bend | A 1 |
13 | 972 | 2.3 × 10−3 | 999 | HCCH torsion | A 2 |
14 | 1022 | 6.1 × 10−3 | 1006 | Ring breath / CH bend | A 1 |
15 | Â | Â | 1007 | HCCH torsion | B 1 |
|  | 1054 | 7.3 × 10−4 |  | CCC bend first overtone | A 1 |
16 | Â | Â | 1099 | CH bend / CC str | B 2 |
17 | 1162 | 1.5 × 10−3 | 1164 | CH bend | A 1 |
18 | Â | Â | 1180 | CH bend / CC str | B 2 |
19 | Â | Â | 1295 | CC str / CH bend | B 2 |
20 | Â | Â | 1354 | CC str / CH bend | B 2 |
21 | 1397 | 8.0 × 10−4 | 1416 | CH bend / CC str | A 1 |
22 | Â | Â | 1437 | CH bend / CC str | B 2 |
23 | 1506 | 5.7 × 10−3 | 1511 | CO str | A 1 |
24 | Â | Â | 1542 | CC str / CH bend | B 2 |
25 | Â | Â | 1597 | CC str | A 1 |
26 | Â | Â | 3185 | CH str | A 1 |
27 | Â | Â | 3189 | CH str | B 2 |
28 | Â | Â | 3198 | CH str | A 1 |
29 | Â | Â | 3203 | CH str | B 2 |
30 | Â | Â | 3208 | CH str | A 1 |
|  | 1555 | 6.9 × 10−4 |  | O2 |  |
|  | 2330 | 2.3 × 10−4 |  | N2 |  |
