Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
3850 |
3616 |
133.53 |
|
|
|
2 |
A' |
3556 |
3340 |
86.71 |
|
|
|
3 |
A' |
2238 |
2102 |
127.64 |
|
|
|
4 |
A' |
1245 |
1169 |
89.14 |
|
|
|
5 |
A' |
1072 |
1007 |
86.91 |
|
|
|
6 |
A' |
584 |
549 |
64.52 |
|
|
|
7 |
A' |
351 |
330 |
10.17 |
|
|
|
8 |
A" |
519 |
487 |
58.31 |
|
|
|
9 |
A" |
355 |
333 |
21.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6884.1 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6465.5 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.