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 |
1162 |
1162 |
327.51 |
|
|
|
2 |
A1 |
677 |
677 |
12.02 |
|
|
|
3 |
A1 |
466 |
466 |
0.00 |
|
|
|
4 |
A1 |
269 |
269 |
0.00 |
|
|
|
5 |
A2 |
330 |
330 |
0.00 |
|
|
|
6 |
B1 |
942 |
942 |
399.03 |
|
|
|
7 |
B1 |
446 |
446 |
0.15 |
|
|
|
8 |
B2 |
1245 |
1245 |
247.56 |
|
|
|
9 |
B2 |
444 |
444 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2989.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2989.0 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.