Vibrational Frequencies calculated at CCSD(T)/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' |
3802 |
3660 |
|
|
|
|
2 |
A' |
3410 |
3282 |
|
|
|
|
3 |
A' |
1637 |
1576 |
|
|
|
|
4 |
A' |
1396 |
1344 |
|
|
|
|
5 |
A' |
1153 |
1110 |
|
|
|
|
6 |
A' |
890 |
856 |
|
|
|
|
7 |
A" |
3500 |
3368 |
|
|
|
|
8 |
A" |
1318 |
1268 |
|
|
|
|
9 |
A" |
400 |
385 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8752.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8424.4 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.