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' |
3587 |
3441 |
26.98 |
80.91 |
0.67 |
0.80 |
| 2 |
A' |
3436 |
3296 |
6.97 |
334.37 |
0.23 |
0.37 |
| 3 |
A' |
2969 |
2849 |
91.59 |
163.14 |
0.48 |
0.65 |
| 4 |
A' |
1698 |
1629 |
17.30 |
15.08 |
0.61 |
0.76 |
| 5 |
A' |
1440 |
1382 |
16.91 |
15.34 |
0.13 |
0.23 |
| 6 |
A' |
1396 |
1339 |
11.91 |
7.53 |
0.16 |
0.28 |
| 7 |
A' |
1078 |
1034 |
22.09 |
9.91 |
0.25 |
0.40 |
| 8 |
A" |
1165 |
1118 |
10.48 |
0.14 |
0.75 |
0.86 |
| 9 |
A" |
806 |
774 |
147.29 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8787.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8430.2 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.