Vibrational Frequencies calculated at QCISD(T)=FULL/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' |
3830 |
3673 |
|
|
|
|
2 |
A' |
3416 |
3276 |
|
|
|
|
3 |
A' |
1667 |
1598 |
|
|
|
|
4 |
A' |
1426 |
1368 |
|
|
|
|
5 |
A' |
1184 |
1135 |
|
|
|
|
6 |
A' |
911 |
873 |
|
|
|
|
7 |
A" |
3501 |
3358 |
|
|
|
|
8 |
A" |
1333 |
1279 |
|
|
|
|
9 |
A" |
370 |
355 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8818.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8457.2 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.