Vibrational Frequencies calculated at QCISD(T)=FULL/daug-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' |
3605 |
3605 |
|
|
|
|
2 |
A' |
3473 |
3473 |
|
|
|
|
3 |
A' |
2937 |
2937 |
|
|
|
|
4 |
A' |
1701 |
1701 |
|
|
|
|
5 |
A' |
1435 |
1435 |
|
|
|
|
6 |
A' |
1400 |
1400 |
|
|
|
|
7 |
A' |
1068 |
1068 |
|
|
|
|
8 |
A" |
1156 |
1156 |
|
|
|
|
9 |
A" |
813 |
813 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8792.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8792.7 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.