Vibrational Frequencies calculated at MP2=FULL/aug-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' |
3202 |
3103 |
6.16 |
|
|
|
2 |
A' |
3183 |
3085 |
0.77 |
|
|
|
3 |
A' |
2022 |
1960 |
452.13 |
|
|
|
4 |
A' |
1480 |
1434 |
4.40 |
|
|
|
5 |
A' |
1203 |
1166 |
8.47 |
|
|
|
6 |
A' |
766 |
743 |
604.55 |
|
|
|
7 |
A' |
595 |
577 |
136.64 |
|
|
|
8 |
A' |
481 |
466 |
58.66 |
|
|
|
9 |
A" |
3334 |
3232 |
0.09 |
|
|
|
10 |
A" |
1133 |
1098 |
8.15 |
|
|
|
11 |
A" |
950 |
921 |
11.19 |
|
|
|
12 |
A" |
368 |
357 |
4.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9358.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9070.3 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.