Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
| 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' |
3570 |
3330 |
26.87 |
|
|
|
| 2 |
A' |
3248 |
3029 |
9.36 |
|
|
|
| 3 |
A' |
2164 |
2019 |
371.74 |
|
|
|
| 4 |
A' |
1484 |
1384 |
2.77 |
|
|
|
| 5 |
A' |
1184 |
1104 |
22.33 |
|
|
|
| 6 |
A' |
1060 |
989 |
201.07 |
|
|
|
| 7 |
A' |
767 |
716 |
88.58 |
|
|
|
| 8 |
A' |
492 |
459 |
22.91 |
|
|
|
| 9 |
A" |
3325 |
3101 |
1.05 |
|
|
|
| 10 |
A" |
1027 |
958 |
0.05 |
|
|
|
| 11 |
A" |
937 |
873 |
51.11 |
|
|
|
| 12 |
A" |
424 |
396 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9841.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 9178.0 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.