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 |
A' |
3240 |
3108 |
0.36 |
|
|
|
2 |
A' |
3160 |
3032 |
3.97 |
|
|
|
3 |
A' |
2377 |
2281 |
87.80 |
|
|
|
4 |
A' |
1461 |
1402 |
2.11 |
|
|
|
5 |
A' |
1042 |
1000 |
23.74 |
|
|
|
6 |
A' |
997 |
957 |
1.80 |
|
|
|
7 |
A' |
749 |
719 |
0.88 |
|
|
|
8 |
A" |
919 |
881 |
38.18 |
|
|
|
9 |
A" |
862 |
827 |
27.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7403.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7103.2 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.