Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3206 |
3064 |
1.11 |
60.57 |
0.20 |
0.34 |
2 |
A' |
1206 |
1153 |
34.57 |
4.14 |
0.57 |
0.72 |
3 |
A' |
726 |
694 |
123.20 |
4.61 |
0.69 |
0.81 |
4 |
A' |
609 |
582 |
19.70 |
10.75 |
0.05 |
0.09 |
5 |
A' |
331 |
316 |
0.16 |
7.51 |
0.20 |
0.34 |
6 |
A' |
222 |
212 |
0.00 |
4.61 |
0.56 |
0.72 |
7 |
A" |
1245 |
1190 |
18.50 |
3.17 |
0.75 |
0.86 |
8 |
A" |
762 |
729 |
140.30 |
2.86 |
0.75 |
0.86 |
9 |
A" |
215 |
205 |
0.01 |
3.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4260.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4072.2 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.