Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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 |
3916 |
3732 |
117.51 |
|
|
|
2 |
A |
3712 |
3537 |
213.49 |
|
|
|
3 |
A |
3091 |
2946 |
47.73 |
|
|
|
4 |
A |
2999 |
2858 |
53.99 |
|
|
|
5 |
A |
1741 |
1659 |
47.49 |
|
|
|
6 |
A |
1645 |
1567 |
86.40 |
|
|
|
7 |
A |
1540 |
1468 |
24.22 |
|
|
|
8 |
A |
1278 |
1218 |
7.85 |
|
|
|
9 |
A |
1208 |
1152 |
7.32 |
|
|
|
10 |
A |
520 |
496 |
73.54 |
|
|
|
11 |
A |
375 |
358 |
108.89 |
|
|
|
12 |
A |
189 |
180 |
32.25 |
|
|
|
13 |
A |
178 |
170 |
0.57 |
|
|
|
14 |
A |
112 |
107 |
43.37 |
|
|
|
15 |
A |
79 |
75 |
137.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11292.5 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10760.6 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.