Vibrational Frequencies calculated at MP2/daug-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' |
3191 |
3191 |
0.02 |
73.17 |
0.19 |
0.32 |
2 |
A' |
1306 |
1306 |
10.54 |
3.92 |
0.40 |
0.57 |
3 |
A' |
1049 |
1049 |
165.18 |
2.75 |
0.61 |
0.76 |
4 |
A' |
638 |
638 |
20.09 |
12.67 |
0.05 |
0.09 |
5 |
A' |
365 |
365 |
0.22 |
5.12 |
0.10 |
0.19 |
6 |
A' |
177 |
177 |
0.01 |
2.61 |
0.35 |
0.52 |
7 |
A" |
1209 |
1209 |
73.12 |
1.31 |
0.75 |
0.86 |
8 |
A" |
735 |
735 |
171.09 |
3.83 |
0.75 |
0.86 |
9 |
A" |
302 |
302 |
0.14 |
1.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4486.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4486.2 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.