Vibrational Frequencies calculated at MP2/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' |
3198 |
3046 |
29.45 |
|
|
|
2 |
A' |
1348 |
1284 |
90.15 |
|
|
|
3 |
A' |
1143 |
1088 |
241.70 |
|
|
|
4 |
A' |
828 |
788 |
151.68 |
|
|
|
5 |
A' |
603 |
574 |
7.81 |
|
|
|
6 |
A' |
419 |
399 |
0.17 |
|
|
|
7 |
A" |
1403 |
1336 |
37.32 |
|
|
|
8 |
A" |
1188 |
1132 |
228.80 |
|
|
|
9 |
A" |
373 |
355 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5251.1 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5001.7 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.