Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
| 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' |
3600 |
3600 |
0.20 |
|
|
|
| 2 |
A' |
3173 |
3173 |
31.00 |
|
|
|
| 3 |
A' |
3084 |
3084 |
56.66 |
|
|
|
| 4 |
A' |
1712 |
1712 |
22.70 |
|
|
|
| 5 |
A' |
1555 |
1555 |
5.87 |
|
|
|
| 6 |
A' |
1504 |
1504 |
1.17 |
|
|
|
| 7 |
A' |
1218 |
1218 |
9.81 |
|
|
|
| 8 |
A' |
1106 |
1106 |
7.94 |
|
|
|
| 9 |
A' |
898 |
898 |
144.38 |
|
|
|
| 10 |
A" |
3681 |
3681 |
1.21 |
|
|
|
| 11 |
A" |
3211 |
3211 |
22.15 |
|
|
|
| 12 |
A" |
1572 |
1572 |
2.55 |
|
|
|
| 13 |
A" |
1390 |
1390 |
0.09 |
|
|
|
| 14 |
A" |
1002 |
1002 |
0.01 |
|
|
|
| 15 |
A" |
322 |
322 |
36.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14513.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14513.0 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.