Vibrational Frequencies calculated at CCSD(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' |
3275 |
3137 |
|
|
|
|
| 2 |
A' |
3235 |
3100 |
|
|
|
|
| 3 |
A' |
1724 |
1651 |
|
|
|
|
| 4 |
A' |
1378 |
1320 |
|
|
|
|
| 5 |
A' |
1275 |
1221 |
|
|
|
|
| 6 |
A' |
1093 |
1047 |
|
|
|
|
| 7 |
A' |
821 |
787 |
|
|
|
|
| 8 |
A' |
665 |
637 |
|
|
|
|
| 9 |
A' |
197 |
189 |
|
|
|
|
| 10 |
A" |
893 |
855 |
|
|
|
|
| 11 |
A" |
768 |
736 |
|
|
|
|
| 12 |
A" |
455 |
436 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7888.8 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7557.4 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.