Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pCVTZ
| 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 |
284 |
284 |
0.47 |
5.55 |
0.50 |
0.67 |
| 2 |
A1 |
718 |
718 |
12.45 |
12.61 |
0.08 |
0.16 |
| 3 |
A1 |
1480 |
1480 |
0.02 |
7.87 |
0.74 |
0.85 |
| 4 |
A1 |
3139 |
3139 |
7.35 |
99.12 |
0.06 |
0.11 |
| 5 |
A2 |
1186 |
1186 |
0.00 |
4.43 |
0.75 |
0.86 |
| 6 |
B1 |
911 |
911 |
1.32 |
1.32 |
0.75 |
0.86 |
| 7 |
B1 |
3218 |
3218 |
0.00 |
50.32 |
0.75 |
0.86 |
| 8 |
B2 |
753 |
753 |
137.46 |
4.82 |
0.75 |
0.86 |
| 9 |
B2 |
1300 |
1300 |
40.38 |
0.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6494.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6494.0 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.