Vibrational Frequencies calculated at mPW1PW91/6-31+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' |
3552 |
3380 |
0.51 |
|
|
|
2 |
A' |
3145 |
2994 |
33.05 |
|
|
|
3 |
A' |
3061 |
2914 |
67.89 |
|
|
|
4 |
A' |
3057 |
2910 |
26.00 |
|
|
|
5 |
A' |
3043 |
2897 |
18.26 |
|
|
|
6 |
A' |
1678 |
1597 |
34.01 |
|
|
|
7 |
A' |
1515 |
1442 |
8.42 |
|
|
|
8 |
A' |
1501 |
1429 |
1.08 |
|
|
|
9 |
A' |
1492 |
1420 |
0.05 |
|
|
|
10 |
A' |
1417 |
1349 |
3.77 |
|
|
|
11 |
A' |
1408 |
1340 |
8.52 |
|
|
|
12 |
A' |
1328 |
1264 |
4.73 |
|
|
|
13 |
A' |
1146 |
1091 |
4.15 |
|
|
|
14 |
A' |
1116 |
1063 |
20.87 |
|
|
|
15 |
A' |
1054 |
1003 |
0.16 |
|
|
|
16 |
A' |
909 |
865 |
60.38 |
|
|
|
17 |
A' |
818 |
779 |
162.93 |
|
|
|
18 |
A' |
449 |
428 |
4.46 |
|
|
|
19 |
A' |
265 |
252 |
4.87 |
|
|
|
20 |
A" |
3646 |
3471 |
1.54 |
|
|
|
21 |
A" |
3137 |
2985 |
56.91 |
|
|
|
22 |
A" |
3108 |
2958 |
38.16 |
|
|
|
23 |
A" |
3078 |
2930 |
2.78 |
|
|
|
24 |
A" |
1507 |
1434 |
9.87 |
|
|
|
25 |
A" |
1392 |
1325 |
0.10 |
|
|
|
26 |
A" |
1329 |
1265 |
0.38 |
|
|
|
27 |
A" |
1243 |
1183 |
0.00 |
|
|
|
28 |
A" |
1034 |
985 |
0.00 |
|
|
|
29 |
A" |
861 |
820 |
1.36 |
|
|
|
30 |
A" |
746 |
710 |
2.38 |
|
|
|
31 |
A" |
280 |
266 |
47.40 |
|
|
|
32 |
A" |
224 |
213 |
9.22 |
|
|
|
33 |
A" |
130 |
124 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26834.5 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 25541.0 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 mPW1PW91/6-31+G**
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