Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G
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 |
3227 |
3227 |
6.53 |
53.04 |
0.75 |
0.86 |
2 |
A |
3206 |
3206 |
4.10 |
87.09 |
0.75 |
0.85 |
3 |
A |
3101 |
3101 |
13.10 |
135.03 |
0.03 |
0.06 |
4 |
A |
2485 |
2485 |
41.90 |
184.13 |
0.35 |
0.52 |
5 |
A |
1537 |
1537 |
13.15 |
16.55 |
0.69 |
0.81 |
6 |
A |
1518 |
1518 |
12.92 |
24.65 |
0.75 |
0.86 |
7 |
A |
1409 |
1409 |
5.01 |
3.01 |
0.39 |
0.56 |
8 |
A |
1011 |
1011 |
7.16 |
9.39 |
0.71 |
0.83 |
9 |
A |
1010 |
1010 |
8.42 |
8.11 |
0.70 |
0.82 |
10 |
A |
801 |
801 |
3.77 |
29.89 |
0.71 |
0.83 |
11 |
A |
650 |
650 |
1.26 |
20.20 |
0.36 |
0.53 |
12 |
A |
423 |
423 |
0.71 |
30.72 |
0.28 |
0.43 |
13 |
A |
247 |
247 |
28.71 |
22.11 |
0.75 |
0.85 |
14 |
A |
208 |
208 |
0.70 |
7.28 |
0.63 |
0.77 |
15 |
A |
149 |
149 |
0.96 |
0.18 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 10490.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10490.9 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.