Vibrational Frequencies calculated at CCSD(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' |
3832 |
3691 |
|
|
|
|
| 2 |
A' |
3417 |
3292 |
|
|
|
|
| 3 |
A' |
1667 |
1606 |
|
|
|
|
| 4 |
A' |
1427 |
1374 |
|
|
|
|
| 5 |
A' |
1184 |
1140 |
|
|
|
|
| 6 |
A' |
912 |
879 |
|
|
|
|
| 7 |
A" |
3503 |
3374 |
|
|
|
|
| 8 |
A" |
1334 |
1285 |
|
|
|
|
| 9 |
A" |
370 |
357 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8823.2 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8498.5 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.