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' |
3410 |
3259 |
1.26 |
|
|
|
2 |
A' |
1342 |
1282 |
51.61 |
|
|
|
3 |
A' |
1004 |
960 |
27.22 |
|
|
|
4 |
A' |
507 |
485 |
2.16 |
|
|
|
5 |
A" |
1474 |
1409 |
21.57 |
|
|
|
6 |
A" |
909 |
869 |
159.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4323.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4131.9 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.