Vibrational Frequencies calculated at CCSD=FULL/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' |
1278 |
1215 |
182.42 |
|
|
|
2 |
A' |
518 |
493 |
76.52 |
|
|
|
3 |
A' |
359 |
342 |
6.81 |
|
|
|
4 |
A' |
201 |
191 |
0.06 |
|
|
|
5 |
A" |
487 |
463 |
176.02 |
|
|
|
6 |
A" |
293 |
278 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1568.1 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1491.2 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.