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 |
A1 |
3205 |
2989 |
11.34 |
|
|
|
| 2 |
A1 |
2858 |
2665 |
18.11 |
|
|
|
| 3 |
A1 |
1528 |
1425 |
47.40 |
|
|
|
| 4 |
A1 |
1308 |
1219 |
4.59 |
|
|
|
| 5 |
B1 |
761 |
710 |
79.35 |
|
|
|
| 6 |
B1 |
621 |
580 |
0.61 |
|
|
|
| 7 |
B2 |
3261 |
3042 |
1.67 |
|
|
|
| 8 |
B2 |
911 |
850 |
43.53 |
|
|
|
| 9 |
B2 |
404 |
377 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7429.0 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6928.2 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.