Vibrational Frequencies calculated at QCISD/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 |
879 |
844 |
113.01 |
|
|
|
2 |
A1 |
600 |
575 |
2.59 |
|
|
|
3 |
A1 |
506 |
486 |
29.72 |
|
|
|
4 |
A1 |
220 |
211 |
0.65 |
|
|
|
5 |
A2 |
436 |
418 |
0.00 |
|
|
|
6 |
B1 |
875 |
840 |
156.12 |
|
|
|
7 |
B1 |
340 |
326 |
14.36 |
|
|
|
8 |
B2 |
823 |
790 |
586.76 |
|
|
|
9 |
B2 |
503 |
482 |
4.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2590.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2485.6 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.