Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3168 |
3028 |
12.47 |
|
|
|
| 2 |
A' |
1493 |
1427 |
4.76 |
|
|
|
| 3 |
A' |
1197 |
1144 |
111.51 |
|
|
|
| 4 |
A' |
563 |
538 |
44.74 |
|
|
|
| 5 |
A" |
3323 |
3176 |
9.60 |
|
|
|
| 6 |
A" |
1188 |
1135 |
7.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5465.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5223.9 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.