Vibrational Frequencies calculated at QCISD(T)/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' |
3465 |
3465 |
|
|
|
|
2 |
A' |
2665 |
2665 |
|
|
|
|
3 |
A' |
1607 |
1607 |
|
|
|
|
4 |
A' |
1025 |
1025 |
|
|
|
|
5 |
A' |
904 |
904 |
|
|
|
|
6 |
A' |
657 |
657 |
|
|
|
|
7 |
A" |
3562 |
3562 |
|
|
|
|
8 |
A" |
1133 |
1133 |
|
|
|
|
9 |
A" |
384 |
384 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7700.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7700.3 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.