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 |
3231 |
3114 |
|
|
|
|
| 2 |
A |
1314 |
1266 |
|
|
|
|
| 3 |
A |
1184 |
1141 |
|
|
|
|
| 4 |
A |
864 |
833 |
|
|
|
|
| 5 |
A |
738 |
712 |
|
|
|
|
| 6 |
A |
410 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3870.3 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 3729.8 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.