Vibrational Frequencies calculated at QCISD(T)/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' |
3854 |
3656 |
|
|
|
|
2 |
A' |
3448 |
3271 |
|
|
|
|
3 |
A' |
1669 |
1583 |
|
|
|
|
4 |
A' |
1418 |
1345 |
|
|
|
|
5 |
A' |
1170 |
1109 |
|
|
|
|
6 |
A' |
930 |
882 |
|
|
|
|
7 |
A" |
3532 |
3351 |
|
|
|
|
8 |
A" |
1331 |
1262 |
|
|
|
|
9 |
A" |
405 |
385 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8878.4 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8422.1 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.