Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3063 |
2969 |
0.25 |
|
|
|
2 |
A1 |
2068 |
2005 |
20.91 |
|
|
|
3 |
A1 |
1405 |
1362 |
24.34 |
|
|
|
4 |
B1 |
1154 |
1119 |
32.11 |
|
|
|
5 |
B2 |
3146 |
3049 |
5.69 |
|
|
|
6 |
B2 |
947 |
918 |
11.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5891.6 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5710.2 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.