Vibrational Frequencies calculated at MP2/6-31+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' |
3242 |
3049 |
19.92 |
|
|
|
2 |
A' |
3153 |
2966 |
40.43 |
|
|
|
3 |
A' |
1561 |
1468 |
0.23 |
|
|
|
4 |
A' |
1371 |
1289 |
0.01 |
|
|
|
5 |
A' |
1253 |
1179 |
1.82 |
|
|
|
6 |
A' |
1016 |
956 |
22.48 |
|
|
|
7 |
A' |
963 |
906 |
17.59 |
|
|
|
8 |
A' |
883 |
830 |
0.50 |
|
|
|
9 |
A' |
861 |
810 |
1.72 |
|
|
|
10 |
A' |
696 |
654 |
1.40 |
|
|
|
11 |
A' |
408 |
384 |
4.81 |
|
|
|
12 |
A" |
3225 |
3033 |
0.01 |
|
|
|
13 |
A" |
3145 |
2958 |
16.54 |
|
|
|
14 |
A" |
1544 |
1453 |
0.91 |
|
|
|
15 |
A" |
1377 |
1295 |
0.27 |
|
|
|
16 |
A" |
1244 |
1170 |
0.00 |
|
|
|
17 |
A" |
1171 |
1102 |
0.09 |
|
|
|
18 |
A" |
1037 |
975 |
0.46 |
|
|
|
19 |
A" |
736 |
692 |
30.74 |
|
|
|
20 |
A" |
682 |
641 |
19.33 |
|
|
|
21 |
A" |
106 |
100 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14836.1 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 13954.8 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 MP2/6-31+G**
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