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' |
1844 |
1770 |
63.36 |
22.55 |
0.30 |
0.46 |
2 |
A' |
1336 |
1282 |
182.20 |
0.40 |
0.49 |
0.66 |
3 |
A' |
1215 |
1166 |
200.94 |
0.45 |
0.49 |
0.66 |
4 |
A' |
1068 |
1024 |
234.21 |
3.61 |
0.35 |
0.51 |
5 |
A' |
701 |
672 |
3.33 |
10.15 |
0.05 |
0.10 |
6 |
A' |
520 |
499 |
1.06 |
1.02 |
0.69 |
0.82 |
7 |
A' |
464 |
445 |
0.63 |
2.79 |
0.22 |
0.36 |
8 |
A' |
340 |
327 |
1.34 |
2.07 |
0.50 |
0.66 |
9 |
A' |
188 |
180 |
2.58 |
0.44 |
0.54 |
0.70 |
10 |
A" |
580 |
557 |
1.93 |
7.30 |
0.75 |
0.86 |
11 |
A" |
380 |
364 |
1.09 |
0.09 |
0.75 |
0.86 |
12 |
A" |
172 |
165 |
0.05 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4403.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4225.1 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.