Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3316 |
3168 |
0.57 |
|
|
|
2 |
A' |
3160 |
3019 |
5.15 |
|
|
|
3 |
A' |
1502 |
1435 |
32.45 |
|
|
|
4 |
A' |
1355 |
1295 |
81.65 |
|
|
|
5 |
A' |
1255 |
1199 |
24.87 |
|
|
|
6 |
A' |
1007 |
962 |
113.75 |
|
|
|
7 |
A' |
541 |
517 |
0.19 |
|
|
|
8 |
A" |
884 |
845 |
38.28 |
|
|
|
9 |
A" |
676 |
645 |
6.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6847.6 cm
-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 6542.2 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.