Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
935 |
881 |
102.45 |
|
|
|
2 |
A1 |
600 |
565 |
3.12 |
|
|
|
3 |
A1 |
555 |
522 |
20.78 |
|
|
|
4 |
A1 |
235 |
221 |
0.53 |
|
|
|
5 |
A2 |
483 |
455 |
0.00 |
|
|
|
6 |
B1 |
925 |
871 |
145.93 |
|
|
|
7 |
B1 |
374 |
352 |
8.94 |
|
|
|
8 |
B2 |
800 |
753 |
548.08 |
|
|
|
9 |
B2 |
555 |
523 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2731.0 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2571.5 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.