Vibrational Frequencies calculated at CID/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3642 |
3389 |
5.87 |
|
|
|
2 |
A |
3543 |
3297 |
0.80 |
|
|
|
3 |
A |
3457 |
3217 |
229.94 |
|
|
|
4 |
A |
3240 |
3014 |
4.59 |
|
|
|
5 |
A |
3205 |
2982 |
23.19 |
|
|
|
6 |
A |
3158 |
2938 |
7.00 |
|
|
|
7 |
A |
3140 |
2922 |
12.14 |
|
|
|
8 |
A |
1905 |
1773 |
225.10 |
|
|
|
9 |
A |
1792 |
1667 |
38.49 |
|
|
|
10 |
A |
1622 |
1509 |
9.36 |
|
|
|
11 |
A |
1616 |
1504 |
6.06 |
|
|
|
12 |
A |
1523 |
1417 |
15.67 |
|
|
|
13 |
A |
1465 |
1363 |
13.19 |
|
|
|
14 |
A |
1457 |
1356 |
425.23 |
|
|
|
15 |
A |
1402 |
1304 |
41.43 |
|
|
|
16 |
A |
1302 |
1212 |
5.25 |
|
|
|
17 |
A |
1265 |
1177 |
21.47 |
|
|
|
18 |
A |
1210 |
1126 |
28.57 |
|
|
|
19 |
A |
1122 |
1044 |
38.10 |
|
|
|
20 |
A |
1082 |
1007 |
0.22 |
|
|
|
21 |
A |
999 |
929 |
86.02 |
|
|
|
22 |
A |
927 |
862 |
134.73 |
|
|
|
23 |
A |
875 |
814 |
127.92 |
|
|
|
24 |
A |
820 |
763 |
10.25 |
|
|
|
25 |
A |
752 |
699 |
8.65 |
|
|
|
26 |
A |
573 |
533 |
5.72 |
|
|
|
27 |
A |
554 |
515 |
0.57 |
|
|
|
28 |
A |
420 |
390 |
6.16 |
|
|
|
29 |
A |
383 |
356 |
17.06 |
|
|
|
30 |
A |
320 |
298 |
13.22 |
|
|
|
31 |
A |
293 |
273 |
16.00 |
|
|
|
32 |
A |
237 |
221 |
0.36 |
|
|
|
33 |
A |
81 |
75 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24689.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22973.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CID/3-21G*
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