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 |
1169 |
1126 |
207.89 |
|
|
|
| 2 |
A1 |
539 |
520 |
75.21 |
|
|
|
| 3 |
A1 |
481 |
463 |
1.21 |
|
|
|
| 4 |
A1 |
360 |
347 |
21.34 |
|
|
|
| 5 |
A1 |
85 |
82 |
0.77 |
|
|
|
| 6 |
A2 |
361 |
348 |
0.00 |
|
|
|
| 7 |
B1 |
655 |
631 |
184.35 |
|
|
|
| 8 |
B1 |
358 |
345 |
11.61 |
|
|
|
| 9 |
B1 |
199 |
192 |
0.03 |
|
|
|
| 10 |
B2 |
691 |
665 |
210.35 |
|
|
|
| 11 |
B2 |
409 |
394 |
22.58 |
|
|
|
| 12 |
B2 |
359 |
346 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2833.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2729.2 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.