Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
3301 |
3179 |
11.09 |
|
|
|
| 2 |
A1 |
1689 |
1627 |
26.02 |
|
|
|
| 3 |
A1 |
1247 |
1201 |
16.90 |
|
|
|
| 4 |
A1 |
911 |
877 |
57.66 |
|
|
|
| 5 |
A1 |
222 |
214 |
3.32 |
|
|
|
| 6 |
A2 |
813 |
783 |
0.00 |
|
|
|
| 7 |
A2 |
467 |
450 |
0.00 |
|
|
|
| 8 |
B1 |
770 |
741 |
55.25 |
|
|
|
| 9 |
B2 |
3267 |
3147 |
3.20 |
|
|
|
| 10 |
B2 |
1358 |
1308 |
11.39 |
|
|
|
| 11 |
B2 |
1033 |
995 |
81.50 |
|
|
|
| 12 |
B2 |
711 |
685 |
32.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7894.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7603.5 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.