Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
1890 |
1814 |
426.38 |
|
|
|
2 |
A1 |
1122 |
1077 |
129.08 |
|
|
|
3 |
A1 |
859 |
824 |
152.62 |
|
|
|
4 |
A1 |
734 |
704 |
87.65 |
|
|
|
5 |
B1 |
788 |
756 |
31.02 |
|
|
|
6 |
B1 |
301 |
289 |
76.35 |
|
|
|
7 |
B2 |
1207 |
1158 |
420.47 |
|
|
|
8 |
B2 |
722 |
693 |
86.03 |
|
|
|
9 |
B2 |
574 |
550 |
4.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4098.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3932.4 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.