Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
532 |
510 |
4.98 |
|
|
|
2 |
A |
454 |
435 |
35.16 |
|
|
|
3 |
A |
200 |
192 |
0.43 |
|
|
|
4 |
A |
92 |
88 |
0.08 |
|
|
|
5 |
B |
446 |
428 |
96.93 |
|
|
|
6 |
B |
234 |
225 |
6.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 978.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 938.5 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.