Vibrational Frequencies calculated at MP2/Def2TZVPP
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 |
1231 |
1172 |
144.93 |
|
|
|
2 |
A1 |
568 |
540 |
109.46 |
|
|
|
3 |
A1 |
413 |
393 |
0.75 |
|
|
|
4 |
A1 |
214 |
203 |
0.07 |
|
|
|
5 |
A2 |
279 |
265 |
0.00 |
|
|
|
6 |
B1 |
591 |
563 |
318.87 |
|
|
|
7 |
B1 |
391 |
372 |
3.18 |
|
|
|
8 |
B2 |
1481 |
1410 |
163.14 |
|
|
|
9 |
B2 |
365 |
348 |
4.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2766.9 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2632.7 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.