Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3564 |
3396 |
13.78 |
114.30 |
0.11 |
0.21 |
2 |
A' |
2252 |
2146 |
97.07 |
185.00 |
0.11 |
0.19 |
3 |
A' |
2203 |
2099 |
203.88 |
171.89 |
0.22 |
0.36 |
4 |
A' |
1658 |
1580 |
51.11 |
3.59 |
0.62 |
0.77 |
5 |
A' |
998 |
951 |
240.56 |
17.67 |
0.75 |
0.86 |
6 |
A' |
935 |
891 |
107.98 |
19.61 |
0.73 |
0.84 |
7 |
A' |
823 |
784 |
34.44 |
10.24 |
0.32 |
0.48 |
8 |
A' |
713 |
679 |
86.46 |
21.84 |
0.49 |
0.65 |
9 |
A' |
503 |
479 |
222.50 |
1.74 |
0.22 |
0.36 |
10 |
A" |
3671 |
3498 |
15.66 |
62.00 |
0.75 |
0.86 |
11 |
A" |
2267 |
2160 |
174.03 |
87.38 |
0.75 |
0.86 |
12 |
A" |
991 |
944 |
88.87 |
20.80 |
0.75 |
0.86 |
13 |
A" |
966 |
920 |
38.68 |
7.34 |
0.75 |
0.86 |
14 |
A" |
637 |
607 |
38.86 |
3.71 |
0.75 |
0.86 |
15 |
A" |
195 |
186 |
20.44 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11187.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 10659.6 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.