Vibrational Frequencies calculated at MP3=FULL/6-311G**
| 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' |
3987 |
3987 |
88.12 |
|
|
|
| 2 |
A' |
3302 |
3302 |
5.09 |
|
|
|
| 3 |
A' |
3173 |
3173 |
3.68 |
|
|
|
| 4 |
A' |
1755 |
1755 |
1.25 |
|
|
|
| 5 |
A' |
1492 |
1492 |
25.55 |
|
|
|
| 6 |
A' |
1403 |
1403 |
76.02 |
|
|
|
| 7 |
A' |
1222 |
1222 |
12.14 |
|
|
|
| 8 |
A' |
999 |
999 |
93.28 |
|
|
|
| 9 |
A' |
549 |
549 |
5.89 |
|
|
|
| 10 |
A" |
985 |
985 |
35.65 |
|
|
|
| 11 |
A" |
815 |
815 |
3.57 |
|
|
|
| 12 |
A" |
413 |
413 |
142.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10046.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10046.5 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.