Vibrational Frequencies calculated at PBE1PBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3182 |
3050 |
9.59 |
|
|
|
2 |
A1 |
2970 |
2846 |
210.98 |
|
|
|
3 |
A1 |
1532 |
1469 |
5.53 |
|
|
|
4 |
A1 |
1259 |
1206 |
26.90 |
|
|
|
5 |
A1 |
1013 |
971 |
89.48 |
|
|
|
6 |
A1 |
780 |
747 |
0.93 |
|
|
|
7 |
A1 |
471 |
451 |
19.08 |
|
|
|
8 |
A2 |
1417 |
1359 |
0.00 |
|
|
|
9 |
A2 |
1274 |
1221 |
0.00 |
|
|
|
10 |
A2 |
1002 |
961 |
0.00 |
|
|
|
11 |
E |
3179 |
3047 |
35.94 |
|
|
|
11 |
E |
3179 |
3047 |
35.94 |
|
|
|
12 |
E |
2950 |
2828 |
26.46 |
|
|
|
12 |
E |
2950 |
2828 |
26.46 |
|
|
|
13 |
E |
1514 |
1452 |
5.04 |
|
|
|
13 |
E |
1514 |
1452 |
5.04 |
|
|
|
14 |
E |
1467 |
1406 |
29.37 |
|
|
|
14 |
E |
1467 |
1406 |
29.37 |
|
|
|
15 |
E |
1356 |
1300 |
1.98 |
|
|
|
15 |
E |
1356 |
1300 |
1.98 |
|
|
|
16 |
E |
1222 |
1172 |
249.80 |
|
|
|
16 |
E |
1222 |
1172 |
249.79 |
|
|
|
17 |
E |
1104 |
1058 |
44.88 |
|
|
|
17 |
E |
1104 |
1058 |
44.88 |
|
|
|
18 |
E |
993 |
952 |
46.07 |
|
|
|
18 |
E |
993 |
952 |
46.07 |
|
|
|
19 |
E |
540 |
518 |
8.17 |
|
|
|
19 |
E |
540 |
518 |
8.17 |
|
|
|
20 |
E |
304 |
291 |
0.11 |
|
|
|
20 |
E |
304 |
291 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22079.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 21163.0 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 PBE1PBE/6-311G*
An error occurred on the server when processing the URL. Please contact the system administrator.
If you are the system administrator please click
here to find out more about this error.