Vibrational Frequencies calculated at CCSD(T)/6-31G**
| 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' |
3870 |
3671 |
|
|
|
|
| 2 |
A' |
3315 |
3144 |
|
|
|
|
| 3 |
A' |
3186 |
3022 |
|
|
|
|
| 4 |
A' |
1699 |
1611 |
|
|
|
|
| 5 |
A' |
1478 |
1402 |
|
|
|
|
| 6 |
A' |
1359 |
1289 |
|
|
|
|
| 7 |
A' |
1197 |
1136 |
|
|
|
|
| 8 |
A' |
914 |
867 |
|
|
|
|
| 9 |
A' |
527 |
500 |
|
|
|
|
| 10 |
A" |
954 |
905 |
|
|
|
|
| 11 |
A" |
791 |
751 |
|
|
|
|
| 12 |
A" |
409 |
388 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9849.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9341.8 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.