Vibrational Frequencies calculated at MP2/SDD
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' |
1755 |
1694 |
30.00 |
1.44 |
0.62 |
0.76 |
2 |
A' |
1186 |
1145 |
144.78 |
0.43 |
0.62 |
0.76 |
3 |
A' |
1093 |
1056 |
139.79 |
0.25 |
0.37 |
0.54 |
4 |
A' |
954 |
921 |
169.53 |
1.04 |
0.07 |
0.13 |
5 |
A' |
611 |
589 |
3.07 |
9.25 |
0.18 |
0.31 |
6 |
A' |
468 |
451 |
2.12 |
3.16 |
0.73 |
0.85 |
7 |
A' |
409 |
395 |
3.17 |
3.65 |
0.34 |
0.51 |
8 |
A' |
306 |
296 |
1.75 |
3.68 |
0.69 |
0.82 |
9 |
A' |
176 |
170 |
5.05 |
0.73 |
0.70 |
0.82 |
10 |
A" |
485 |
469 |
3.99 |
10.46 |
0.75 |
0.86 |
11 |
A" |
341 |
329 |
5.47 |
0.45 |
0.75 |
0.86 |
12 |
A" |
159 |
153 |
0.07 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3970.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3833.1 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.