Vibrational Frequencies calculated at CCD/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 |
2481 |
2374 |
75.24 |
|
|
|
2 |
A1 |
1277 |
1222 |
213.13 |
|
|
|
3 |
A1 |
1167 |
1116 |
0.41 |
|
|
|
4 |
E |
2463 |
2356 |
129.94 |
|
|
|
4 |
E |
2463 |
2356 |
129.94 |
|
|
|
5 |
E |
1156 |
1106 |
41.91 |
|
|
|
5 |
E |
1156 |
1106 |
41.91 |
|
|
|
6 |
E |
855 |
818 |
35.90 |
|
|
|
6 |
E |
855 |
818 |
35.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6935.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6635.5 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.