Vibrational Frequencies calculated at MP2/aug-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 |
1194 |
1138 |
258.02 |
|
|
|
| 2 |
A1 |
805 |
768 |
308.75 |
|
|
|
| 3 |
A1 |
743 |
708 |
40.33 |
|
|
|
| 4 |
A1 |
579 |
552 |
11.31 |
|
|
|
| 5 |
A1 |
391 |
373 |
57.62 |
|
|
|
| 6 |
A2 |
371 |
354 |
0.00 |
|
|
|
| 7 |
B1 |
1361 |
1297 |
266.39 |
|
|
|
| 8 |
B1 |
545 |
519 |
36.74 |
|
|
|
| 9 |
B1 |
103 |
98 |
42.76 |
|
|
|
| 10 |
B2 |
785 |
748 |
409.37 |
|
|
|
| 11 |
B2 |
638 |
608 |
3.47 |
|
|
|
| 12 |
B2 |
463 |
442 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3989.4 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3801.5 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.