Vibrational Frequencies calculated at CCSD(T)/6-31G*
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' |
3281 |
3156 |
|
|
|
|
2 |
A' |
1849 |
1779 |
|
|
|
|
3 |
A' |
1408 |
1355 |
|
|
|
|
4 |
A' |
1306 |
1256 |
|
|
|
|
5 |
A' |
1189 |
1144 |
|
|
|
|
6 |
A' |
940 |
904 |
|
|
|
|
7 |
A' |
613 |
590 |
|
|
|
|
8 |
A' |
476 |
458 |
|
|
|
|
9 |
A' |
224 |
215 |
|
|
|
|
10 |
A" |
744 |
716 |
|
|
|
|
11 |
A" |
514 |
494 |
|
|
|
|
12 |
A" |
303 |
291 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6422.6 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6179.2 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.