Vibrational Frequencies calculated at CCSD/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 |
3857 |
3716 |
54.58 |
|
|
|
| 2 |
A |
3288 |
3168 |
11.79 |
|
|
|
| 3 |
A |
3145 |
3030 |
21.30 |
|
|
|
| 4 |
A |
1482 |
1428 |
12.33 |
|
|
|
| 5 |
A |
1376 |
1325 |
31.63 |
|
|
|
| 6 |
A |
1187 |
1144 |
101.65 |
|
|
|
| 7 |
A |
1059 |
1021 |
40.38 |
|
|
|
| 8 |
A |
642 |
618 |
61.88 |
|
|
|
| 9 |
A |
426 |
411 |
71.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8231.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 7929.8 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.