Vibrational Frequencies calculated at PBEPBE/6-31G*
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 |
3707 |
3654 |
36.50 |
|
|
|
2 |
A |
3634 |
3582 |
19.85 |
|
|
|
3 |
A |
3468 |
3418 |
259.26 |
|
|
|
4 |
A |
3080 |
3036 |
24.69 |
|
|
|
5 |
A |
3027 |
2984 |
33.35 |
|
|
|
6 |
A |
2959 |
2917 |
53.20 |
|
|
|
7 |
A |
1716 |
1691 |
48.88 |
|
|
|
8 |
A |
1493 |
1472 |
3.82 |
|
|
|
9 |
A |
1477 |
1456 |
3.22 |
|
|
|
10 |
A |
1446 |
1425 |
1.35 |
|
|
|
11 |
A |
1361 |
1342 |
26.97 |
|
|
|
12 |
A |
1147 |
1130 |
2.05 |
|
|
|
13 |
A |
1065 |
1050 |
4.85 |
|
|
|
14 |
A |
1018 |
1004 |
106.59 |
|
|
|
15 |
A |
676 |
666 |
159.28 |
|
|
|
16 |
A |
545 |
538 |
23.84 |
|
|
|
17 |
A |
295 |
290 |
231.55 |
|
|
|
18 |
A |
206 |
203 |
7.38 |
|
|
|
19 |
A |
158 |
156 |
93.70 |
|
|
|
20 |
A |
135 |
133 |
36.16 |
|
|
|
21 |
A |
115 |
114 |
26.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16364.0 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16130.0 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 PBEPBE/6-31G*
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