Vibrational Frequencies calculated at MP2/6-31G**
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 |
3893 |
3645 |
39.63 |
65.33 |
0.29 |
0.45 |
2 |
A |
3238 |
3033 |
47.99 |
59.58 |
0.52 |
0.68 |
3 |
A |
3130 |
2931 |
69.64 |
88.69 |
0.14 |
0.24 |
4 |
A |
1602 |
1501 |
4.63 |
9.16 |
0.73 |
0.84 |
5 |
A |
1505 |
1410 |
55.71 |
6.51 |
0.75 |
0.86 |
6 |
A |
1427 |
1337 |
18.97 |
6.72 |
0.75 |
0.86 |
7 |
A |
1298 |
1216 |
6.18 |
8.23 |
0.72 |
0.84 |
8 |
A |
1176 |
1101 |
145.68 |
3.76 |
0.31 |
0.47 |
9 |
A |
1110 |
1039 |
135.23 |
2.98 |
0.35 |
0.52 |
10 |
A |
1060 |
993 |
82.50 |
2.88 |
0.45 |
0.62 |
11 |
A |
549 |
514 |
47.13 |
1.90 |
0.63 |
0.77 |
12 |
A |
396 |
371 |
122.16 |
4.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10192.0 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 9544.8 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.