Vibrational Frequencies calculated at QCISD/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 |
1162 |
1111 |
293.20 |
|
|
|
2 |
A1 |
684 |
654 |
11.43 |
|
|
|
3 |
A1 |
468 |
447 |
0.02 |
|
|
|
4 |
A1 |
266 |
254 |
0.03 |
|
|
|
5 |
A2 |
329 |
314 |
0.00 |
|
|
|
6 |
B1 |
945 |
903 |
375.11 |
|
|
|
7 |
B1 |
447 |
427 |
0.11 |
|
|
|
8 |
B2 |
1233 |
1179 |
211.56 |
|
|
|
9 |
B2 |
445 |
425 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2989.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2856.2 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.