Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3655 |
3470 |
37.61 |
111.00 |
0.09 |
0.16 |
2 |
A1 |
2638 |
2504 |
94.16 |
123.71 |
0.09 |
0.17 |
3 |
A1 |
1659 |
1575 |
74.65 |
2.92 |
0.71 |
0.83 |
4 |
A1 |
1392 |
1322 |
55.81 |
10.66 |
0.06 |
0.11 |
5 |
A1 |
1182 |
1122 |
0.35 |
12.35 |
0.41 |
0.58 |
6 |
A2 |
883 |
838 |
0.00 |
1.19 |
0.75 |
0.86 |
7 |
B1 |
1036 |
984 |
27.78 |
0.00 |
0.75 |
0.86 |
8 |
B1 |
644 |
611 |
185.58 |
0.17 |
0.75 |
0.86 |
9 |
B2 |
3758 |
3568 |
36.39 |
47.26 |
0.75 |
0.86 |
10 |
B2 |
2724 |
2587 |
162.72 |
37.27 |
0.75 |
0.86 |
11 |
B2 |
1153 |
1094 |
34.94 |
0.89 |
0.75 |
0.86 |
12 |
B2 |
745 |
708 |
0.11 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10734.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10190.9 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.