Vibrational Frequencies calculated at MP3=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' |
3624 |
3376 |
0.22 |
|
|
|
| 2 |
A' |
3185 |
2967 |
36.61 |
|
|
|
| 3 |
A' |
3094 |
2882 |
79.93 |
|
|
|
| 4 |
A' |
1723 |
1605 |
35.71 |
|
|
|
| 5 |
A' |
1557 |
1450 |
6.68 |
|
|
|
| 6 |
A' |
1515 |
1412 |
2.95 |
|
|
|
| 7 |
A' |
1214 |
1131 |
11.36 |
|
|
|
| 8 |
A' |
1104 |
1028 |
12.32 |
|
|
|
| 9 |
A' |
880 |
819 |
178.64 |
|
|
|
| 10 |
A" |
3717 |
3462 |
1.80 |
|
|
|
| 11 |
A" |
3227 |
3006 |
31.25 |
|
|
|
| 12 |
A" |
1575 |
1468 |
3.29 |
|
|
|
| 13 |
A" |
1389 |
1294 |
0.04 |
|
|
|
| 14 |
A" |
994 |
926 |
0.05 |
|
|
|
| 15 |
A" |
325 |
303 |
42.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14560.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13564.3 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.