Vibrational Frequencies calculated at B2PLYP=FULL/aug-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' |
3559 |
3415 |
16.31 |
|
|
|
2 |
A' |
3502 |
3359 |
92.39 |
|
|
|
3 |
A' |
2220 |
2130 |
121.21 |
|
|
|
4 |
A' |
1652 |
1585 |
25.63 |
|
|
|
5 |
A' |
1079 |
1035 |
16.31 |
|
|
|
6 |
A' |
627 |
601 |
177.77 |
|
|
|
7 |
A' |
500 |
480 |
110.07 |
|
|
|
8 |
A' |
421 |
404 |
7.26 |
|
|
|
9 |
A" |
3645 |
3497 |
41.94 |
|
|
|
10 |
A" |
1206 |
1157 |
0.40 |
|
|
|
11 |
A" |
688 |
660 |
39.49 |
|
|
|
12 |
A" |
361 |
346 |
8.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9729.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9334.5 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.