Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
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' |
3823 |
3677 |
42.75 |
63.71 |
0.19 |
0.31 |
2 |
A' |
3456 |
3324 |
2.20 |
123.84 |
0.07 |
0.13 |
3 |
A' |
1648 |
1585 |
13.68 |
4.72 |
0.52 |
0.68 |
4 |
A' |
1392 |
1339 |
24.87 |
2.69 |
0.20 |
0.33 |
5 |
A' |
1148 |
1104 |
124.27 |
1.57 |
0.13 |
0.23 |
6 |
A' |
919 |
884 |
12.68 |
12.83 |
0.22 |
0.36 |
7 |
A" |
3545 |
3409 |
2.68 |
52.73 |
0.75 |
0.86 |
8 |
A" |
1329 |
1278 |
0.07 |
2.49 |
0.75 |
0.86 |
9 |
A" |
402 |
387 |
165.53 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8830.9 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8493.6 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.