Vibrational Frequencies calculated at CCSD=FULL/daug-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' |
3841 |
3841 |
39.28 |
|
|
|
| 2 |
A' |
3451 |
3451 |
2.46 |
|
|
|
| 3 |
A' |
1665 |
1665 |
14.16 |
|
|
|
| 4 |
A' |
1417 |
1417 |
25.50 |
|
|
|
| 5 |
A' |
1166 |
1166 |
115.45 |
|
|
|
| 6 |
A' |
937 |
937 |
10.92 |
|
|
|
| 7 |
A" |
3539 |
3539 |
1.27 |
|
|
|
| 8 |
A" |
1341 |
1341 |
0.25 |
|
|
|
| 9 |
A" |
412 |
412 |
164.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8884.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8884.7 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.