Vibrational Frequencies calculated at QCISD/aug-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 |
A' |
3970 |
3821 |
0.00 |
|
|
|
| 2 |
A' |
710 |
683 |
0.00 |
|
|
|
| 3 |
A' |
633 |
609 |
0.00 |
|
|
|
| 4 |
A" |
328 |
316 |
397.17 |
|
|
|
| 5 |
A" |
293 |
282 |
2.01 |
|
|
|
| 6 |
E' |
3969 |
3820 |
113.20 |
|
|
|
| 6 |
E' |
3969 |
3820 |
113.20 |
|
|
|
| 7 |
E' |
939 |
904 |
178.92 |
|
|
|
| 7 |
E' |
939 |
904 |
178.93 |
|
|
|
| 8 |
E' |
648 |
623 |
217.64 |
|
|
|
| 8 |
E' |
648 |
623 |
217.64 |
|
|
|
| 9 |
E' |
222 |
214 |
32.33 |
|
|
|
| 9 |
E' |
222 |
214 |
32.33 |
|
|
|
| 10 |
E" |
358 |
344 |
0.00 |
|
|
|
| 10 |
E" |
358 |
344 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9101.7 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8759.4 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.