Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-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 |
A1 |
3615 |
3615 |
24.07 |
129.28 |
0.07 |
0.13 |
| 2 |
A1 |
2603 |
2603 |
97.51 |
147.81 |
0.07 |
0.13 |
| 3 |
A1 |
1659 |
1659 |
74.04 |
3.34 |
0.54 |
0.70 |
| 4 |
A1 |
1366 |
1366 |
67.12 |
15.28 |
0.03 |
0.07 |
| 5 |
A1 |
1165 |
1165 |
0.93 |
14.77 |
0.22 |
0.35 |
| 6 |
A2 |
859 |
859 |
0.00 |
0.68 |
0.75 |
0.86 |
| 7 |
B1 |
1026 |
1026 |
26.72 |
0.15 |
0.75 |
0.86 |
| 8 |
B1 |
629 |
629 |
175.54 |
0.24 |
0.75 |
0.86 |
| 9 |
B2 |
3705 |
3705 |
29.58 |
48.10 |
0.75 |
0.86 |
| 10 |
B2 |
2681 |
2681 |
165.11 |
43.69 |
0.75 |
0.86 |
| 11 |
B2 |
1143 |
1143 |
34.19 |
0.22 |
0.75 |
0.86 |
| 12 |
B2 |
746 |
746 |
0.37 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10598.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10598.3 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.