Vibrational Frequencies calculated at QCISD/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2501 |
2424 |
0.00 |
|
|
|
2 |
Σg |
1403 |
1360 |
0.00 |
|
|
|
3 |
Σg |
543 |
527 |
0.00 |
|
|
|
4 |
Σu |
2369 |
2296 |
124.65 |
|
|
|
5 |
Σu |
1072 |
1039 |
138.34 |
|
|
|
6 |
Πg |
332 |
322 |
0.00 |
|
|
|
6 |
Πg |
332 |
322 |
0.00 |
|
|
|
7 |
Πg |
320i |
310i |
0.00 |
|
|
|
7 |
Πg |
320i |
310i |
0.00 |
|
|
|
8 |
Πu |
374 |
362 |
5.19 |
|
|
|
8 |
Πu |
374 |
362 |
5.19 |
|
|
|
9 |
Πu |
65 |
63 |
0.17 |
|
|
|
9 |
Πu |
65 |
63 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4394.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4259.6 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.