Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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 |
3793 |
3750 |
77.53 |
|
|
|
2 |
A |
3489 |
3450 |
560.21 |
|
|
|
3 |
A |
3085 |
3049 |
14.99 |
|
|
|
4 |
A |
3084 |
3049 |
15.56 |
|
|
|
5 |
A |
2995 |
2961 |
0.03 |
|
|
|
6 |
A |
2988 |
2954 |
99.93 |
|
|
|
7 |
A |
2935 |
2901 |
70.86 |
|
|
|
8 |
A |
2927 |
2893 |
55.37 |
|
|
|
9 |
A |
1597 |
1579 |
41.19 |
|
|
|
10 |
A |
1465 |
1449 |
5.36 |
|
|
|
11 |
A |
1447 |
1431 |
15.16 |
|
|
|
12 |
A |
1445 |
1428 |
19.79 |
|
|
|
13 |
A |
1437 |
1420 |
0.69 |
|
|
|
14 |
A |
1434 |
1418 |
0.10 |
|
|
|
15 |
A |
1411 |
1395 |
0.71 |
|
|
|
16 |
A |
1225 |
1212 |
5.01 |
|
|
|
17 |
A |
1155 |
1141 |
3.69 |
|
|
|
18 |
A |
1146 |
1133 |
79.93 |
|
|
|
19 |
A |
1123 |
1110 |
0.03 |
|
|
|
20 |
A |
1083 |
1071 |
48.93 |
|
|
|
21 |
A |
909 |
898 |
52.05 |
|
|
|
22 |
A |
687 |
679 |
67.14 |
|
|
|
23 |
A |
407 |
402 |
18.75 |
|
|
|
24 |
A |
371 |
367 |
92.72 |
|
|
|
25 |
A |
259 |
256 |
28.16 |
|
|
|
26 |
A |
202 |
200 |
0.24 |
|
|
|
27 |
A |
173 |
171 |
2.70 |
|
|
|
28 |
A |
121 |
119 |
123.73 |
|
|
|
29 |
A |
57 |
56 |
13.23 |
|
|
|
30 |
A |
52 |
52 |
16.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22250.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 21996.5 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 PBEPBEultrafine/6-31+G**
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