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 |
A' |
1271 |
1271 |
232.35 |
|
|
|
2 |
A' |
656 |
656 |
8.44 |
|
|
|
3 |
A' |
485 |
485 |
1.14 |
|
|
|
4 |
A' |
297 |
297 |
0.02 |
|
|
|
5 |
A" |
997 |
997 |
269.16 |
|
|
|
6 |
A" |
404 |
404 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2055.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2055.1 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.