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' |
1970 |
1872 |
158.51 |
|
|
|
2 |
A' |
1329 |
1263 |
247.97 |
|
|
|
3 |
A' |
785 |
746 |
221.62 |
|
|
|
4 |
A' |
734 |
698 |
1.03 |
|
|
|
5 |
A' |
478 |
455 |
170.67 |
|
|
|
6 |
A' |
370 |
351 |
69.46 |
|
|
|
7 |
A' |
211 |
200 |
0.88 |
|
|
|
8 |
A" |
716 |
681 |
10.89 |
|
|
|
9 |
A" |
114 |
108 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3353.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3186.7 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.