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' |
3723 |
3572 |
95.56 |
52.03 |
0.16 |
0.28 |
| 2 |
A' |
1742 |
1672 |
359.79 |
3.96 |
0.75 |
0.86 |
| 3 |
A' |
1335 |
1280 |
215.33 |
9.12 |
0.22 |
0.37 |
| 4 |
A' |
1307 |
1254 |
125.41 |
13.08 |
0.30 |
0.46 |
| 5 |
A' |
887 |
851 |
181.15 |
13.21 |
0.08 |
0.14 |
| 6 |
A' |
648 |
622 |
17.09 |
8.61 |
0.36 |
0.52 |
| 7 |
A' |
585 |
561 |
7.29 |
2.47 |
0.56 |
0.72 |
| 8 |
A" |
778 |
746 |
7.90 |
0.03 |
0.75 |
0.86 |
| 9 |
A" |
488 |
468 |
114.77 |
0.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5745.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5512.4 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.