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 |
Ag |
1407 |
1345 |
0.00 |
15.24 |
0.45 |
0.62 |
2 |
Ag |
836 |
799 |
0.00 |
17.62 |
0.10 |
0.19 |
3 |
Ag |
289 |
276 |
0.00 |
41.26 |
0.29 |
0.45 |
4 |
Au |
95 |
90 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
1271 |
1215 |
433.68 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
754 |
720 |
255.79 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
692 |
662 |
0.00 |
0.44 |
0.75 |
0.86 |
8 |
B2u |
1812 |
1732 |
541.15 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
223 |
213 |
0.07 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1784 |
1705 |
0.00 |
12.37 |
0.75 |
0.86 |
11 |
B3g |
496 |
474 |
0.00 |
12.29 |
0.75 |
0.86 |
12 |
B3u |
435 |
416 |
13.94 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5046.8 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4823.8 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.