Vibrational Frequencies calculated at MP2=FULL/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 |
2369 |
2249 |
60.09 |
178.15 |
0.08 |
0.15 |
| 2 |
A1 |
1019 |
967 |
137.72 |
6.92 |
0.72 |
0.84 |
| 3 |
A1 |
873 |
829 |
68.87 |
4.67 |
0.13 |
0.24 |
| 4 |
A1 |
320 |
304 |
18.44 |
0.57 |
0.73 |
0.84 |
| 5 |
A2 |
755 |
717 |
0.00 |
9.03 |
0.75 |
0.86 |
| 6 |
B1 |
2378 |
2258 |
153.98 |
32.20 |
0.75 |
0.86 |
| 7 |
B1 |
726 |
689 |
143.85 |
3.49 |
0.75 |
0.86 |
| 8 |
B2 |
1001 |
950 |
314.42 |
0.32 |
0.75 |
0.86 |
| 9 |
B2 |
919 |
872 |
0.23 |
5.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5179.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4917.7 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.