Vibrational Frequencies calculated at MP3=FULL/3-21G
| 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' |
3261 |
3261 |
7.82 |
|
|
|
| 2 |
A' |
3243 |
3243 |
2.72 |
|
|
|
| 3 |
A' |
3171 |
3171 |
1.83 |
|
|
|
| 4 |
A' |
1687 |
1687 |
25.38 |
|
|
|
| 5 |
A' |
1501 |
1501 |
15.60 |
|
|
|
| 6 |
A' |
1340 |
1340 |
51.84 |
|
|
|
| 7 |
A' |
1084 |
1084 |
3.98 |
|
|
|
| 8 |
A' |
547 |
547 |
5.87 |
|
|
|
| 9 |
A' |
321 |
321 |
0.08 |
|
|
|
| 10 |
A" |
1036 |
1036 |
48.64 |
|
|
|
| 11 |
A" |
1001 |
1001 |
27.00 |
|
|
|
| 12 |
A" |
585 |
585 |
19.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9387.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9387.2 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.