Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
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' |
3845 |
3845 |
98.14 |
|
|
|
2 |
A' |
3298 |
3298 |
2.99 |
|
|
|
3 |
A' |
3162 |
3162 |
4.31 |
|
|
|
4 |
A' |
1706 |
1706 |
5.24 |
|
|
|
5 |
A' |
1465 |
1465 |
9.30 |
|
|
|
6 |
A' |
1350 |
1350 |
91.52 |
|
|
|
7 |
A' |
1187 |
1187 |
8.60 |
|
|
|
8 |
A' |
916 |
916 |
123.43 |
|
|
|
9 |
A' |
534 |
534 |
6.57 |
|
|
|
10 |
A" |
980 |
980 |
41.59 |
|
|
|
11 |
A" |
798 |
798 |
6.82 |
|
|
|
12 |
A" |
415 |
415 |
153.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9828.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9828.0 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.