Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
3879 |
3712 |
|
|
|
|
2 |
A |
3290 |
3149 |
|
|
|
|
3 |
A |
3171 |
3034 |
|
|
|
|
4 |
A |
1511 |
1446 |
|
|
|
|
5 |
A |
1386 |
1326 |
|
|
|
|
6 |
A |
1217 |
1164 |
|
|
|
|
7 |
A |
1068 |
1022 |
|
|
|
|
8 |
A |
589 |
563 |
|
|
|
|
9 |
A |
426 |
408 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8268.3 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7911.9 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.