Vibrational Frequencies calculated at MP3=FULL/6-31G**
| 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' |
3596 |
3596 |
8.46 |
|
|
|
| 2 |
A' |
3287 |
3287 |
5.39 |
|
|
|
| 3 |
A' |
2177 |
2177 |
274.65 |
|
|
|
| 4 |
A' |
1509 |
1509 |
0.87 |
|
|
|
| 5 |
A' |
1190 |
1190 |
31.47 |
|
|
|
| 6 |
A' |
1087 |
1087 |
185.59 |
|
|
|
| 7 |
A' |
743 |
743 |
87.99 |
|
|
|
| 8 |
A' |
457 |
457 |
19.91 |
|
|
|
| 9 |
A" |
3388 |
3388 |
0.01 |
|
|
|
| 10 |
A" |
1041 |
1041 |
0.03 |
|
|
|
| 11 |
A" |
955 |
955 |
55.88 |
|
|
|
| 12 |
A" |
415 |
415 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9921.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9921.8 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.