Vibrational Frequencies calculated at QCISD(T)=FULL/daug-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 |
A' |
3797 |
3797 |
|
|
|
|
2 |
A' |
3410 |
3410 |
|
|
|
|
3 |
A' |
1643 |
1643 |
|
|
|
|
4 |
A' |
1397 |
1397 |
|
|
|
|
5 |
A' |
1156 |
1156 |
|
|
|
|
6 |
A' |
889 |
889 |
|
|
|
|
7 |
A" |
3500 |
3500 |
|
|
|
|
8 |
A" |
1319 |
1319 |
|
|
|
|
9 |
A" |
402 |
402 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8756.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8756.2 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.