Calculated
and measured frequencies (in cm-1) of vibrational modes of o-methylaniline
in the S0 (RHF/6-31+G*, 0.9), S1 (CIS/6-31+G*, 0.9),
and D0 (UB3LYP/6-311++G**, 0.95).
|
S0,
C1 |
|
S1,
Cs |
|
D0,
Cs |
|
|||||
|
Exp.a |
RHF |
|
Sym. |
Exp.b |
CIS |
|
Sym. |
Exp.c |
B3L |
Approximate
description |
|
In-plane ring
modes |
||||||||||
|
3053 |
3045 |
|
A’ |
|
3096 |
|
A’ |
|
3024 |
2
nCH |
|
3018 |
3029 |
|
A’ |
|
3063 |
|
A’ |
|
3042 |
20b nCH |
|
|
3015 |
|
A’ |
|
3052 |
|
A’ |
|
3032 |
7b
nCH |
|
|
3007 |
|
A’ |
|
3072 |
|
A’ |
|
3051 |
20a
nCH |
|
1588 |
1621 |
|
A’ |
|
1596 |
|
A’ |
|
1549 |
8a nCC; bNH(sci.) |
|
1624 |
1600 |
|
A’ |
|
1525 |
|
A’ |
|
1465 |
8b nCC; bNH(rock) |
|
1501 |
1500 |
|
A’ |
|
1482 |
|
A’ |
|
1432 |
19b nCC |
|
1471 |
1449 |
|
A’ |
1452 |
1445 |
|
A’ |
|
1399 |
19a nCC; bNH(rock) |
|
|
1312 |
|
A’ |
|
1307 |
|
A’ |
|
1260 |
3 bCH; bNH(rock) |
|
1205 |
1247 |
|
A’ |
1312 |
1367 |
|
A’ |
|
1322 |
13 nCN |
|
1305 |
1222 |
|
A’ |
1259 |
1251 |
|
A’ |
|
1306 |
14 nCC; bNH(rock) |
|
|
1179 |
|
A’ |
1224 |
1177 |
|
A’ |
1148 |
1149 |
7a
nCCH3 |
|
1148 |
1119 |
|
A’ |
|
1097 |
|
A’ |
|
1106 |
9a
bCH |
|
|
1043 |
|
A’ |
|
1138 |
|
A’ |
|
1134 |
18a bCH;
bNH(rock) |
|
1038 |
1024 |
|
A’ |
967 |
1036 |
|
A’ |
981 |
999 |
18b bCH;
bNH(rock) |
|
849 |
824 |
|
A’ |
803 |
823 |
|
A’ |
811 |
807 |
12
bCCC |
|
|
728 |
|
A’ |
709 |
705 |
|
A’ |
720 |
695 |
1
breathing |
|
587 |
570 |
|
A’ |
517 |
554 |
|
A’ |
524 |
548 |
6a
bCCC |
|
537 |
500 |
|
A’ |
480 |
488 |
|
A’ |
480 |
477 |
6b
bCCC |
|
|
412 |
|
A’ |
405 |
411 |
|
A’ |
404 |
406 |
9b
bCCH3 |
|
|
303 |
|
A’ |
278 |
299 |
|
A’ |
|
300 |
15
bCN |
|
Out-of-plane
ring modes |
||||||||||
|
989 |
998 |
|
A” |
|
1013 |
|
A” |
|
959 |
5
gCH |
|
932 |
956 |
|
A” |
|
957 |
|
A” |
|
928 |
17b gCH |
|
|
869 |
|
A” |
|
877 |
|
A” |
888 |
825 |
17a
gCH |
|
756 |
767 |
|
A” |
|
769 |
|
A” |
|
749 |
11
gCH |
|
718 |
669 |
|
A” |
747 |
695 |
|
A” |
652 |
650 |
4
gCCH3 |
|
516 |
534 |
|
A” |
463 |
443 |
|
A” |
|
438 |
16b
gCCC;
gNH(wag) |
|
440 |
442 |
|
A” |
|
369 |
|
A” |
|
393 |
16a
gCCC |
|
|
270 |
|
A” |
|
249 |
|
A” |
243 |
233 |
10a
gCCC |
|
|
166 |
|
A” |
|
140 |
|
A” |
|
130 |
10b
gCN |
|
Amino modes |
||||||||||
|
3462 |
3492 |
|
A’ |
|
3364 |
|
A’ |
|
3473 |
nNH(asym.) |
|
3378 |
3408 |
|
A’ |
|
3210 |
|
A’ |
|
3368 |
nNH(sym.) |
|
|
1664 |
|
A’ |
|
1633 |
|
A’ |
|
1594 |
bNH(sci.);
ring bCH |
|
1069 |
1140 |
|
A’ |
|
997 |
|
A’ |
|
966 |
bNH(rock);nCC |
|
660 |
725 |
|
A” |
574 |
578 |
|
A” |
544 |
568 |
gNH(wag);
gCCC |
|
|
231 |
|
A” |
|
552 |
|
A” |
|
544 |
gNH(twist);
gCCC |
|
Methyl modes |
||||||||||
|
2970 |
2950 |
|
A’ |
|
2965 |
|
A’ |
|
2978 |
nCH3(asym.) |
|
2931 |
2910 |
|
A” |
|
2925 |
|
A” |
|
2913 |
nCH3(asym.) |
|
|
2864 |
|
A’ |
|
2881 |
|
A’ |
|
2866 |
nCH3(sym.) |
|
|
1482 |
|
A’ |
|
1465 |
|
A’ |
|
1407 |
dCH3 |
|
1446 |
1466 |
|
A” |
|
1457 |
|
A” |
|
1407 |
dCH3 |
|
1383 |
1408 |
|
A’ |
|
1405 |
|
A’ |
|
1348 |
dCH3 |
|
|
1052 |
|
A” |
|
1058 |
|
A” |
|
1001 |
dCH3 |
|
|
978 |
|
A’ |
|
982 |
|
A’ |
|
948 |
dCH3 |
|
|
175 |
|
A” |
|
172 |
|
A” |
|
142 |
dCH3;
(torsion) |
a
G. Varsanyi, Assignment of
Vibrational Spectra of Seven Hundred Benzene Derivatives, Wiley, New York,
1974.
b R2PI
experiments, W. B.
Tzeng, K. Narayanan, J. L. Lin, and C. C. Tung, Spectrochim. Acta A 55,
153 (1999).
c MATI
experiments, J. L. Lin,
K. C. Lin, and W. B. Tzeng, J. Phys. Chem. A 106, 6462 (2002). [This
publication has been include in the ZEKE-Web, http://www.zeke.org]
回首頁 (back to homepage)
聯絡電話：(02)2366-8222，傳真：(02)2362-0200，電子郵件: wbt@sinica.edu.tw。
郵政地址:
106台北市羅斯福路四段一號，郵政信箱23-166號中研院原分所。
上次網頁修改日期: 2002/12/22
背景音樂：阿萊城的姑娘(比才)