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' |
3699 |
3699 |
92.24 |
51.21 |
0.15 |
0.26 |
2 |
A' |
1857 |
1857 |
261.11 |
13.39 |
0.75 |
0.85 |
3 |
A' |
1349 |
1349 |
103.65 |
6.65 |
0.42 |
0.60 |
4 |
A' |
1317 |
1317 |
199.40 |
27.74 |
0.23 |
0.38 |
5 |
A' |
881 |
881 |
205.81 |
11.37 |
0.07 |
0.13 |
6 |
A' |
654 |
654 |
16.31 |
7.26 |
0.43 |
0.60 |
7 |
A' |
581 |
581 |
8.31 |
2.50 |
0.64 |
0.78 |
8 |
A" |
765 |
765 |
4.69 |
0.04 |
0.75 |
0.86 |
9 |
A" |
494 |
494 |
113.13 |
0.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5798.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5798.6 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.