Vibrational Frequencies calculated at CID/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 |
A1 |
3557 |
3287 |
5.32 |
|
|
|
2 |
A1 |
1583 |
1463 |
13.19 |
|
|
|
3 |
A1 |
856 |
791 |
83.94 |
|
|
|
4 |
B1 |
386 |
357 |
114.00 |
|
|
|
5 |
B2 |
3625 |
3349 |
6.23 |
|
|
|
6 |
B2 |
359 |
332 |
115.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5182.8 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4788.9 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.