Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
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' |
3340 |
3200 |
0.69 |
|
|
|
2 |
A' |
3166 |
3034 |
5.77 |
|
|
|
3 |
A' |
1472 |
1411 |
33.12 |
|
|
|
4 |
A' |
1343 |
1287 |
77.94 |
|
|
|
5 |
A' |
1239 |
1187 |
24.93 |
|
|
|
6 |
A' |
1022 |
980 |
83.51 |
|
|
|
7 |
A' |
543 |
520 |
0.60 |
|
|
|
8 |
A" |
827 |
793 |
36.88 |
|
|
|
9 |
A" |
665 |
637 |
8.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6809.0 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 6524.3 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.