Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
883 |
883 |
97.58 |
|
|
|
2 |
A1 |
582 |
582 |
2.38 |
|
|
|
3 |
A1 |
496 |
496 |
23.87 |
|
|
|
4 |
A1 |
212 |
212 |
1.04 |
|
|
|
5 |
A2 |
430 |
430 |
0.00 |
|
|
|
6 |
B1 |
874 |
874 |
162.56 |
|
|
|
7 |
B1 |
332 |
332 |
12.27 |
|
|
|
8 |
B2 |
775 |
775 |
665.21 |
|
|
|
9 |
B2 |
495 |
495 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2539.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2539.1 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.