Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
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 |
3167 |
3167 |
5.89 |
|
|
|
2 |
A1 |
1499 |
1499 |
0.09 |
|
|
|
3 |
A1 |
744 |
744 |
11.61 |
|
|
|
4 |
A1 |
291 |
291 |
0.52 |
|
|
|
5 |
A2 |
1206 |
1206 |
0.00 |
|
|
|
6 |
B1 |
3243 |
3243 |
0.11 |
|
|
|
7 |
B1 |
922 |
922 |
0.99 |
|
|
|
8 |
B2 |
1316 |
1316 |
39.59 |
|
|
|
9 |
B2 |
808 |
808 |
114.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6597.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6597.7 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.