Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
3579 |
3417 |
20.87 |
104.95 |
0.13 |
0.23 |
2 |
A' |
2205 |
2106 |
85.15 |
185.40 |
0.02 |
0.04 |
3 |
A' |
2168 |
2070 |
236.66 |
84.84 |
0.53 |
0.69 |
4 |
A' |
1712 |
1635 |
35.35 |
6.07 |
0.75 |
0.86 |
5 |
A' |
1060 |
1012 |
337.77 |
32.89 |
0.75 |
0.85 |
6 |
A' |
923 |
881 |
151.98 |
31.22 |
0.70 |
0.82 |
7 |
A' |
874 |
834 |
29.34 |
12.80 |
0.44 |
0.62 |
8 |
A' |
749 |
715 |
59.87 |
24.09 |
0.69 |
0.82 |
9 |
A' |
458 |
437 |
342.31 |
1.48 |
0.15 |
0.26 |
10 |
A" |
3687 |
3520 |
20.36 |
67.87 |
0.75 |
0.86 |
11 |
A" |
2203 |
2104 |
185.59 |
69.99 |
0.75 |
0.86 |
12 |
A" |
1029 |
982 |
58.99 |
47.15 |
0.75 |
0.86 |
13 |
A" |
978 |
934 |
139.88 |
1.77 |
0.75 |
0.86 |
14 |
A" |
665 |
635 |
27.80 |
4.64 |
0.75 |
0.86 |
15 |
A" |
70i |
67i |
0.10 |
2.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11109.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10607.4 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.