Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
3496 |
3496 |
20.24 |
|
|
|
2 |
A' |
3197 |
3197 |
9.27 |
|
|
|
3 |
A' |
2116 |
2116 |
376.25 |
|
|
|
4 |
A' |
1453 |
1453 |
5.42 |
|
|
|
5 |
A' |
1163 |
1163 |
16.41 |
|
|
|
6 |
A' |
997 |
997 |
226.11 |
|
|
|
7 |
A' |
705 |
705 |
107.11 |
|
|
|
8 |
A' |
464 |
464 |
22.97 |
|
|
|
9 |
A" |
3289 |
3289 |
1.13 |
|
|
|
10 |
A" |
1010 |
1010 |
0.24 |
|
|
|
11 |
A" |
908 |
908 |
61.73 |
|
|
|
12 |
A" |
417 |
417 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9606.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9606.4 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.