Vibrational Frequencies calculated at CCSD=FULL/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 |
889 |
889 |
114.54 |
|
|
|
2 |
A1 |
605 |
605 |
2.82 |
|
|
|
3 |
A1 |
512 |
512 |
30.87 |
|
|
|
4 |
A1 |
222 |
222 |
0.68 |
|
|
|
5 |
A2 |
441 |
441 |
0.00 |
|
|
|
6 |
B1 |
883 |
883 |
157.68 |
|
|
|
7 |
B1 |
344 |
344 |
14.76 |
|
|
|
8 |
B2 |
829 |
829 |
602.41 |
|
|
|
9 |
B2 |
509 |
509 |
4.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2616.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2616.9 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.