Vibrational Frequencies calculated at MP3/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' |
1877 |
1773 |
437.04 |
|
|
|
| 2 |
A' |
1415 |
1337 |
294.09 |
|
|
|
| 3 |
A' |
905 |
855 |
291.28 |
|
|
|
| 4 |
A' |
829 |
783 |
2.02 |
|
|
|
| 5 |
A' |
695 |
657 |
34.46 |
|
|
|
| 6 |
A' |
435 |
411 |
0.69 |
|
|
|
| 7 |
A' |
240 |
226 |
0.47 |
|
|
|
| 8 |
A" |
799 |
755 |
14.06 |
|
|
|
| 9 |
A" |
107 |
101 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3650.8 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3448.9 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.