Vibrational Frequencies calculated at MP2=FULL/daug-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 |
A' |
3857 |
3857 |
52.45 |
58.51 |
0.16 |
0.27 |
2 |
A' |
3516 |
3516 |
0.81 |
118.00 |
0.06 |
0.11 |
3 |
A' |
1668 |
1668 |
15.94 |
3.72 |
0.53 |
0.69 |
4 |
A' |
1399 |
1399 |
25.99 |
3.34 |
0.13 |
0.22 |
5 |
A' |
1145 |
1145 |
126.44 |
1.93 |
0.07 |
0.13 |
6 |
A' |
941 |
941 |
12.43 |
9.50 |
0.21 |
0.34 |
7 |
A" |
3592 |
3592 |
7.92 |
43.34 |
0.75 |
0.86 |
8 |
A" |
1334 |
1334 |
0.17 |
1.59 |
0.75 |
0.86 |
9 |
A" |
416 |
416 |
167.65 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8933.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8933.8 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.