Vibrational Frequencies calculated at MP2=FULL/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' |
3955 |
3714 |
95.79 |
76.05 |
0.21 |
0.35 |
2 |
A' |
2392 |
2247 |
133.52 |
108.28 |
0.25 |
0.40 |
3 |
A' |
2341 |
2198 |
117.17 |
189.68 |
0.07 |
0.13 |
4 |
A' |
1047 |
984 |
265.62 |
14.05 |
0.73 |
0.84 |
5 |
A' |
1025 |
963 |
154.22 |
14.17 |
0.75 |
0.86 |
6 |
A' |
898 |
844 |
32.33 |
6.88 |
0.63 |
0.77 |
7 |
A' |
835 |
784 |
193.43 |
10.08 |
0.23 |
0.38 |
8 |
A' |
686 |
645 |
86.84 |
7.08 |
0.74 |
0.85 |
9 |
A" |
2337 |
2195 |
219.83 |
67.94 |
0.75 |
0.86 |
10 |
A" |
1005 |
944 |
99.31 |
17.95 |
0.75 |
0.86 |
11 |
A" |
738 |
693 |
81.83 |
12.19 |
0.75 |
0.86 |
12 |
A" |
226 |
212 |
140.15 |
1.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8742.9 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8211.3 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.