Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3300 |
3139 |
7.64 |
|
|
|
| 2 |
A' |
3261 |
3103 |
2.54 |
|
|
|
| 3 |
A' |
1712 |
1628 |
31.02 |
|
|
|
| 4 |
A' |
1439 |
1369 |
12.49 |
|
|
|
| 5 |
A' |
1319 |
1255 |
8.09 |
|
|
|
| 6 |
A' |
1089 |
1036 |
56.89 |
|
|
|
| 7 |
A' |
808 |
768 |
11.82 |
|
|
|
| 8 |
A' |
662 |
630 |
23.80 |
|
|
|
| 9 |
A' |
197 |
187 |
1.68 |
|
|
|
| 10 |
A" |
956 |
910 |
0.21 |
|
|
|
| 11 |
A" |
795 |
756 |
48.02 |
|
|
|
| 12 |
A" |
470 |
447 |
9.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8003.2 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7613.4 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.