Vibrational Frequencies calculated at MP3/cc-pVDZ
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' |
2757 |
2613 |
0.91 |
|
|
|
2 |
A' |
2369 |
2246 |
8.99 |
|
|
|
3 |
A' |
987 |
936 |
9.48 |
|
|
|
4 |
A' |
707 |
670 |
0.77 |
|
|
|
5 |
A' |
331 |
314 |
3.54 |
|
|
|
6 |
A" |
387 |
367 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3769.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3573.0 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.