Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
3866 |
3725 |
|
|
|
|
| 2 |
A |
3276 |
3157 |
|
|
|
|
| 3 |
A |
3169 |
3054 |
|
|
|
|
| 4 |
A |
1502 |
1447 |
|
|
|
|
| 5 |
A |
1375 |
1325 |
|
|
|
|
| 6 |
A |
1207 |
1163 |
|
|
|
|
| 7 |
A |
1064 |
1025 |
|
|
|
|
| 8 |
A |
599 |
577 |
|
|
|
|
| 9 |
A |
421 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8238.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 7939.4 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.