Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3618 |
3618 |
23.80 |
120.42 |
0.08 |
0.15 |
| 2 |
A1 |
2605 |
2605 |
97.80 |
138.33 |
0.08 |
0.14 |
| 3 |
A1 |
1658 |
1658 |
75.84 |
3.43 |
0.50 |
0.67 |
| 4 |
A1 |
1367 |
1367 |
65.42 |
14.43 |
0.04 |
0.08 |
| 5 |
A1 |
1168 |
1168 |
0.84 |
13.15 |
0.25 |
0.40 |
| 6 |
A2 |
861 |
861 |
0.00 |
0.82 |
0.75 |
0.86 |
| 7 |
B1 |
1026 |
1026 |
27.16 |
0.24 |
0.75 |
0.86 |
| 8 |
B1 |
627 |
627 |
179.63 |
0.20 |
0.75 |
0.86 |
| 9 |
B2 |
3715 |
3715 |
30.15 |
48.51 |
0.75 |
0.86 |
| 10 |
B2 |
2682 |
2682 |
164.30 |
44.10 |
0.75 |
0.86 |
| 11 |
B2 |
1146 |
1146 |
34.51 |
0.28 |
0.75 |
0.86 |
| 12 |
B2 |
751 |
751 |
0.28 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10611.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10611.2 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.