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' |
2745 |
2560 |
4.39 |
|
|
|
2 |
A' |
2393 |
2232 |
12.09 |
|
|
|
3 |
A' |
1005 |
937 |
8.93 |
|
|
|
4 |
A' |
717 |
669 |
0.81 |
|
|
|
5 |
A' |
356 |
332 |
4.16 |
|
|
|
6 |
A" |
421 |
393 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3819.1 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3561.7 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.