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 |
3186 |
3057 |
0.17 |
73.08 |
0.20 |
0.33 |
2 |
A |
1335 |
1281 |
10.55 |
3.55 |
0.46 |
0.63 |
3 |
A |
1235 |
1185 |
62.90 |
2.30 |
0.33 |
0.50 |
4 |
A |
1082 |
1039 |
181.74 |
2.23 |
0.69 |
0.82 |
5 |
A |
775 |
743 |
193.61 |
3.83 |
0.61 |
0.76 |
6 |
A |
663 |
636 |
52.53 |
14.71 |
0.08 |
0.15 |
7 |
A |
425 |
408 |
0.59 |
5.08 |
0.13 |
0.24 |
8 |
A |
315 |
302 |
0.02 |
2.75 |
0.40 |
0.57 |
9 |
A |
224 |
215 |
0.01 |
3.22 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 4620.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4432.9 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.