Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3871 |
3704 |
|
|
|
|
2 |
A' |
3471 |
3321 |
|
|
|
|
3 |
A' |
1676 |
1603 |
|
|
|
|
4 |
A' |
1421 |
1360 |
|
|
|
|
5 |
A' |
1170 |
1120 |
|
|
|
|
6 |
A' |
937 |
897 |
|
|
|
|
7 |
A" |
3552 |
3399 |
|
|
|
|
8 |
A" |
1335 |
1278 |
|
|
|
|
9 |
A" |
412 |
394 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8922.1 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 8537.6 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.