Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
3568 |
3458 |
16.29 |
139.31 |
0.06 |
0.11 |
2 |
A' |
2291 |
2220 |
76.36 |
232.19 |
0.05 |
0.10 |
3 |
A' |
2246 |
2177 |
166.95 |
154.83 |
0.19 |
0.32 |
4 |
A' |
1579 |
1530 |
29.98 |
1.65 |
0.55 |
0.71 |
5 |
A' |
994 |
963 |
217.92 |
3.43 |
0.71 |
0.83 |
6 |
A' |
949 |
920 |
103.06 |
5.79 |
0.73 |
0.84 |
7 |
A' |
808 |
783 |
48.46 |
15.54 |
0.12 |
0.22 |
8 |
A' |
709 |
687 |
60.72 |
6.61 |
0.43 |
0.60 |
9 |
A' |
459 |
445 |
157.00 |
0.40 |
0.40 |
0.57 |
10 |
A" |
3675 |
3562 |
23.06 |
48.27 |
0.75 |
0.86 |
11 |
A" |
2299 |
2228 |
140.69 |
59.40 |
0.75 |
0.86 |
12 |
A" |
997 |
966 |
62.38 |
8.36 |
0.75 |
0.86 |
13 |
A" |
942 |
913 |
45.34 |
1.01 |
0.75 |
0.86 |
14 |
A" |
633 |
613 |
32.87 |
1.27 |
0.75 |
0.86 |
15 |
A" |
196 |
190 |
12.77 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11172.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10827.9 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.