Vibrational Frequencies calculated at MP2=FULL/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' |
3203 |
3044 |
9.51 |
|
|
|
2 |
A' |
1354 |
1287 |
22.35 |
|
|
|
3 |
A' |
1132 |
1076 |
199.43 |
|
|
|
4 |
A' |
757 |
720 |
42.14 |
|
|
|
5 |
A' |
466 |
443 |
1.77 |
|
|
|
6 |
A' |
285 |
271 |
0.19 |
|
|
|
7 |
A" |
1276 |
1213 |
64.87 |
|
|
|
8 |
A" |
834 |
793 |
240.19 |
|
|
|
9 |
A" |
375 |
357 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4841.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4601.2 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.