Vibrational Frequencies calculated at CID/daug-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 |
A1 |
3289 |
3289 |
31.83 |
|
|
|
2 |
A1 |
2295 |
2295 |
819.25 |
|
|
|
3 |
A1 |
1478 |
1478 |
14.85 |
|
|
|
4 |
A1 |
1211 |
1211 |
3.30 |
|
|
|
5 |
B1 |
640 |
640 |
80.09 |
|
|
|
6 |
B1 |
589 |
589 |
42.66 |
|
|
|
7 |
B2 |
3396 |
3396 |
8.56 |
|
|
|
8 |
B2 |
1036 |
1036 |
3.39 |
|
|
|
9 |
B2 |
463 |
463 |
4.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7197.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7197.8 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.