Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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' |
3399 |
3301 |
|
|
|
|
2 |
A' |
1053 |
1023 |
|
|
|
|
3 |
A' |
606 |
589 |
|
|
|
|
4 |
A' |
278 |
270 |
|
|
|
|
5 |
A" |
1313 |
1276 |
|
|
|
|
6 |
A" |
649 |
630 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3649.2 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 3544.1 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.