Vibrational Frequencies calculated at CCD/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 |
A1 |
3190 |
2978 |
19.68 |
|
|
|
2 |
A1 |
1852 |
1729 |
346.23 |
|
|
|
3 |
A1 |
1415 |
1322 |
0.00 |
|
|
|
4 |
A1 |
874 |
816 |
13.13 |
|
|
|
5 |
B1 |
756 |
706 |
76.92 |
|
|
|
6 |
B1 |
426 |
397 |
4.44 |
|
|
|
7 |
B2 |
3281 |
3063 |
2.32 |
|
|
|
8 |
B2 |
960 |
897 |
0.57 |
|
|
|
9 |
B2 |
366 |
341 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6559.6 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6124.7 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.