Vibrational Frequencies calculated at MP3/6-31+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' |
3254 |
3028 |
28.16 |
|
|
|
2 |
A' |
1414 |
1316 |
103.59 |
|
|
|
3 |
A' |
1180 |
1098 |
214.40 |
|
|
|
4 |
A' |
856 |
796 |
132.60 |
|
|
|
5 |
A' |
604 |
562 |
8.48 |
|
|
|
6 |
A' |
423 |
394 |
0.88 |
|
|
|
7 |
A" |
1445 |
1344 |
42.88 |
|
|
|
8 |
A" |
1225 |
1140 |
193.21 |
|
|
|
9 |
A" |
375 |
349 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5387.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5013.2 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.